PubChemLite - Cra_11092 (C21H23FN4O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCC[C@@H]1OC2=CC=CC(=C2O)C3=NC4=C(N3)C=C(C(=C4)C(=N)N)F

InChI

InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1

InChIKey

CMCDWLMEDRBWIR-GTNSWQLSSA-N

Compound name

6-fluoro-2-[2-hydroxy-3-[(1S,2S)-2-methylcyclohexyl]oxyphenyl]-1H-benzimidazole-5-carboximidamide

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]+	383.18778	189.8
[M+Na]+	405.16972	196.4
[M-H]-	381.17322	194.1
[M+NH4]+	400.21432	199.5
[M+K]+	421.14366	188.9
[M+H-H2O]+	365.17776	179.5
[M+HCOO]-	427.17870	205.0
[M+CH3COO]-	441.19435	197.7
[M+Na-2H]-	403.15517	188.6
[M]+	382.17995	183.8
[M]-	382.18105	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.18778

189.8

[M+Na]+

405.16972

196.4

[M-H]-

381.17322

194.1

[M+NH4]+

400.21432

199.5

[M+K]+

421.14366

188.9

[M+H-H2O]+

365.17776

179.5

[M+HCOO]-

427.17870

205.0

[M+CH3COO]-

441.19435

197.7

[M+Na-2H]-

403.15517

188.6

[M]+

382.17995

183.8

[M]-

382.18105

183.8

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

Cra_11092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe