PubChemLite - Schembl4807596 (C19H20F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(CNCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F)O

InChI

InChI=1S/C19H20F2N4O3/c1-11(26)6-22-7-13-10-25(9-12-2-3-14(20)4-16(12)21)18-8-23-17(5-15(13)18)19(27)24-28/h2-5,8,10-11,22,26,28H,6-7,9H2,1H3,(H,24,27)

InChIKey

UTKBEVQOKIKXIN-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(2-hydroxypropylamino)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]+	391.15764	188.7
[M+Na]+	413.13958	196.5
[M-H]-	389.14308	189.7
[M+NH4]+	408.18418	198.6
[M+K]+	429.11352	190.5
[M+H-H2O]+	373.14762	178.0
[M+HCOO]-	435.14856	206.4
[M+CH3COO]-	449.16421	223.0
[M+Na-2H]-	411.12503	189.2
[M]+	390.14981	188.8
[M]-	390.15091	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.15764

188.7

[M+Na]+

413.13958

196.5

[M-H]-

389.14308

189.7

[M+NH4]+

408.18418

198.6

[M+K]+

429.11352

190.5

[M+H-H2O]+

373.14762

178.0

[M+HCOO]-

435.14856

206.4

[M+CH3COO]-

449.16421

223.0

[M+Na-2H]-

411.12503

189.2

[M]+

390.14981

188.8

[M]-

390.15091

188.8

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

Schembl4807596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe