CID 15956478

3-[2-[(3-isopropyl-2-oxo-benzimidazol-1-yl)methyl]benzimidazol-1-yl]propanimidoyl azide

Structural Information

Molecular Formula
C21H22N8O
SMILES
CC(C)N1C2=CC=CC=C2N(C1=O)CC3=NC4=CC=CC=C4N3CCC(=N)N=[N+]=[N-]
InChI
InChI=1S/C21H22N8O/c1-14(2)29-18-10-6-5-9-17(18)28(21(29)30)13-20-24-15-7-3-4-8-16(15)27(20)12-11-19(22)25-26-23/h3-10,14,22H,11-13H2,1-2H3
InChIKey
WJNAQAOSCJPANS-UHFFFAOYSA-N
Compound name
3-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]propanimidoyl azide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.19165 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19893 195.1
[M+Na]+ 425.18087 203.4
[M-H]- 401.18437 203.1
[M+NH4]+ 420.22547 206.0
[M+K]+ 441.15481 192.5
[M+H-H2O]+ 385.18891 188.1
[M+HCOO]- 447.18985 221.5
[M+CH3COO]- 461.20550 230.0
[M+Na-2H]- 423.16632 202.5
[M]+ 402.19110 197.9
[M]- 402.19220 197.9
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

No patent data available for this compound.