PubChemLite - Schembl4799992 (C24H22F2N4O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C24H22F2N4O2/c1-15(16-5-3-2-4-6-16)27-11-18-14-30(13-17-7-8-19(25)9-21(17)26)23-12-28-22(10-20(18)23)24(31)29-32/h2-10,12,14-15,27,32H,11,13H2,1H3,(H,29,31)

InChIKey

RRCQCTHEAOKJMT-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(1-phenylethylamino)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]+	437.17836	202.6
[M+Na]+	459.16030	210.0
[M-H]-	435.16380	207.7
[M+NH4]+	454.20490	210.7
[M+K]+	475.13424	202.4
[M+H-H2O]+	419.16834	190.1
[M+HCOO]-	481.16928	221.0
[M+CH3COO]-	495.18493	210.5
[M+Na-2H]-	457.14575	203.1
[M]+	436.17053	202.3
[M]-	436.17163	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.17836

202.6

[M+Na]+

459.16030

210.0

[M-H]-

435.16380

207.7

[M+NH4]+

454.20490

210.7

[M+K]+

475.13424

202.4

[M+H-H2O]+

419.16834

190.1

[M+HCOO]-

481.16928

221.0

[M+CH3COO]-

495.18493

210.5

[M+Na-2H]-

457.14575

203.1

[M]+

436.17053

202.3

[M]-

436.17163

202.3

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

Schembl4799992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe