PubChemLite - 1-[(2,4-difluorophenyl)methyl]-3-[[[6-(trifluoromethyl)-3-pyridyl]amino]methyl]pyrrolo[2,3-c]pyridine-5-carbohydroxamic acid (C22H16F5N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)CN2C=C(C3=CC(=NC=C32)C(=O)NO)CNC4=CN=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H16F5N5O2/c23-14-2-1-12(17(24)5-14)10-32-11-13(16-6-18(21(33)31-34)29-9-19(16)32)7-28-15-3-4-20(30-8-15)22(25,26)27/h1-6,8-9,11,28,34H,7,10H2,(H,31,33)

InChIKey

SPGKENHMXUDPIY-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[6-(trifluoromethyl)pyridin-3-yl]amino]methyl]pyrrolo[2,3-c]pyridine-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	478.12968	208.4
[M+Na]+	500.11162	218.5
[M-H]-	476.11512	209.2
[M+NH4]+	495.15622	213.8
[M+K]+	516.08556	209.6
[M+H-H2O]+	460.11966	193.5
[M+HCOO]-	522.12060	222.1
[M+CH3COO]-	536.13625	238.6
[M+Na-2H]-	498.09707	209.6
[M]+	477.12185	205.2
[M]-	477.12295	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.12968

208.4

[M+Na]+

500.11162

218.5

[M-H]-

476.11512

209.2

[M+NH4]+

495.15622

213.8

[M+K]+

516.08556

209.6

[M+H-H2O]+

460.11966

193.5

[M+HCOO]-

522.12060

222.1

[M+CH3COO]-

536.13625

238.6

[M+Na-2H]-

498.09707

209.6

[M]+

477.12185

205.2

[M]-

477.12295

205.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[(2,4-difluorophenyl)methyl]-3-[[[6-(trifluoromethyl)-3-pyridyl]amino]methyl]pyrrolo[2,3-c]pyridine-5-carbohydroxamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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