Chembl3542228 (C24H16F3N5O)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=[N+](C=C4)[O-])C(F)F)C5=CN=CN=C5

InChI

InChI=1S/C24H16F3N5O/c25-19-6-2-5-18-21(19)23(28)31-24(18,17-7-8-32(33)20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,31)/t24-/m0/s1

InChIKey

UNSNINDRKQJMGU-DEOSSOPVSA-N

Compound name

(3S)-3-[2-(difluoromethyl)-1-oxidopyridin-1-ium-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

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]+	448.137976	203.8
[M+Na]+	470.119918	213.0
[M-H]-	446.123424	208.0
[M+NH4]+	465.164523	209.6
[M+K]+	486.093858	198.3
[M+H-H2O]+	430.127960	192.2
[M+HCOO]-	492.128901	217.2
[M+CH3COO]-	506.144551	223.8
[M+Na-2H]-	468.105366	207.0
[M]+	447.13015142	197.5
[M]-	447.13124858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.137976

203.8

[M+Na]+

470.119918

213.0

[M-H]-

446.123424

208.0

[M+NH4]+

465.164523

209.6

[M+K]+

486.093858

198.3

[M+H-H2O]+

430.127960

192.2

[M+HCOO]-

492.128901

217.2

[M+CH3COO]-

506.144551

223.8

[M+Na-2H]-

468.105366

207.0

[M]+

447.13015142

197.5

[M]-

447.13124858

197.5

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

Chembl3542228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe