PubChemLite - Schembl13209916 (C25H16F2N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C3=C(C4=CC=CC=C4C(=C3)F)C(=C2C(=O)O)C5=CC=CNC5=O)F

InChI

InChI=1S/C25H16F2N2O3/c26-18-10-4-1-6-14(18)13-29-20-12-19(27)15-7-2-3-8-16(15)21(20)22(23(29)25(31)32)17-9-5-11-28-24(17)30/h1-12H,13H2,(H,28,30)(H,31,32)

InChIKey

GRBSRWYOHGQCBQ-UHFFFAOYSA-N

Compound name

5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid

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]+	431.12016	202.5
[M+Na]+	453.10210	213.9
[M-H]-	429.10560	207.9
[M+NH4]+	448.14670	211.7
[M+K]+	469.07604	204.4
[M+H-H2O]+	413.11014	190.4
[M+HCOO]-	475.11108	217.4
[M+CH3COO]-	489.12673	211.1
[M+Na-2H]-	451.08755	202.5
[M]+	430.11233	202.6
[M]-	430.11343	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12016

202.5

[M+Na]+

453.10210

213.9

[M-H]-

429.10560

207.9

[M+NH4]+

448.14670

211.7

[M+K]+

469.07604

204.4

[M+H-H2O]+

413.11014

190.4

[M+HCOO]-

475.11108

217.4

[M+CH3COO]-

489.12673

211.1

[M+Na-2H]-

451.08755

202.5

[M]+

430.11233

202.6

[M]-

430.11343

202.6

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

Schembl13209916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe