PubChemLite - Schembl4804348 (C21H21F2N7O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)CCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C21H21F2N7O2/c1-12-26-20(28-27-12)4-5-24-8-14-11-30(10-13-2-3-15(22)6-17(13)23)19-9-25-18(7-16(14)19)21(31)29-32/h2-3,6-7,9,11,24,32H,4-5,8,10H2,1H3,(H,29,31)(H,26,27,28)

InChIKey

HKHIYXWNWVHHMU-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]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]+	442.17978	200.0
[M+Na]+	464.16172	209.1
[M-H]-	440.16522	201.7
[M+NH4]+	459.20632	205.6
[M+K]+	480.13566	200.7
[M+H-H2O]+	424.16976	187.6
[M+HCOO]-	486.17070	216.0
[M+CH3COO]-	500.18635	207.2
[M+Na-2H]-	462.14717	199.6
[M]+	441.17195	200.6
[M]-	441.17305	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17978

200.0

[M+Na]+

464.16172

209.1

[M-H]-

440.16522

201.7

[M+NH4]+

459.20632

205.6

[M+K]+

480.13566

200.7

[M+H-H2O]+

424.16976

187.6

[M+HCOO]-

486.17070

216.0

[M+CH3COO]-

500.18635

207.2

[M+Na-2H]-

462.14717

199.6

[M]+

441.17195

200.6

[M]-

441.17305

200.6

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

Schembl4804348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe