CID 67223373

Bi-187004

Structural Information

Molecular Formula
C21H18N4O
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

compound 2d structure
2
Annotation Hits

0
References

32
Patents

342.14807 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 188.0
[M+Na]+ 365.13729 200.9
[M+NH4]+ 360.18189 192.7
[M+K]+ 381.11123 192.7
[M-H]- 341.14079 183.6
[M+Na-2H]- 363.12274 189.1
[M]+ 342.14752 187.7
[M]- 342.14862 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe