PubChemLite - Schembl4806775 (C21H25F2N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C21H25F2N5O2/c1-27(2)7-3-6-24-10-15-13-28(12-14-4-5-16(22)8-18(14)23)20-11-25-19(9-17(15)20)21(29)26-30/h4-5,8-9,11,13,24,30H,3,6-7,10,12H2,1-2H3,(H,26,29)

InChIKey

IQLTUPLJIBKDJF-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[3-(dimethylamino)propylamino]methyl]-N-hydroxypyrrolo[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]+	418.20491	198.4
[M+Na]+	440.18685	205.4
[M-H]-	416.19035	201.6
[M+NH4]+	435.23145	208.3
[M+K]+	456.16079	200.0
[M+H-H2O]+	400.19489	186.5
[M+HCOO]-	462.19583	219.2
[M+CH3COO]-	476.21148	236.3
[M+Na-2H]-	438.17230	199.2
[M]+	417.19708	200.7
[M]-	417.19818	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.20491

198.4

[M+Na]+

440.18685

205.4

[M-H]-

416.19035

201.6

[M+NH4]+

435.23145

208.3

[M+K]+

456.16079

200.0

[M+H-H2O]+

400.19489

186.5

[M+HCOO]-

462.19583

219.2

[M+CH3COO]-

476.21148

236.3

[M+Na-2H]-

438.17230

199.2

[M]+

417.19708

200.7

[M]-

417.19818

200.7

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

Schembl4806775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe