PubChemLite - Bi-187004 (C21H18N4O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@H](CC3=C2C=C(C=C3)C#N)N(C1)C(=O)C4=CC5=C(C=C4)N=CN5

InChI

InChI=1S/C21H18N4O/c22-11-13-3-4-14-10-20-16(17(14)8-13)2-1-7-25(20)21(26)15-5-6-18-19(9-15)24-12-23-18/h3-6,8-9,12,16,20H,1-2,7,10H2,(H,23,24)/t16-,20+/m1/s1

InChIKey

VVZNCSHIBODHMZ-UZLBHIALSA-N

Compound name

(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile

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]+	343.15535	184.0
[M+Na]+	365.13729	194.9
[M-H]-	341.14079	185.8
[M+NH4]+	360.18189	196.8
[M+K]+	381.11123	182.6
[M+H-H2O]+	325.14533	167.9
[M+HCOO]-	387.14627	194.4
[M+CH3COO]-	401.16192	191.3
[M+Na-2H]-	363.12274	183.5
[M]+	342.14752	176.4
[M]-	342.14862	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.15535

184.0

[M+Na]+

365.13729

194.9

[M-H]-

341.14079

185.8

[M+NH4]+

360.18189

196.8

[M+K]+

381.11123

182.6

[M+H-H2O]+

325.14533

167.9

[M+HCOO]-

387.14627

194.4

[M+CH3COO]-

401.16192

191.3

[M+Na-2H]-

363.12274

183.5

[M]+

342.14752

176.4

[M]-

342.14862

176.4

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

Bi-187004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe