CID 15956476

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

Structural Information

Molecular Formula
C21H20N8O
SMILES
CC(=C)N1C2=CC=CC=C2N(C1=O)CC3=NC4=CC=CC=C4N3CCC(=N)N=[N+]=[N-]
InChI
InChI=1S/C21H20N8O/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/h3-10,22H,1,11-13H2,2H3
InChIKey
XBLGKNXBKXCERI-UHFFFAOYSA-N
Compound name
3-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]propanimidoyl azide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.176 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18328 194.8
[M+Na]+ 423.16522 203.3
[M-H]- 399.16872 202.7
[M+NH4]+ 418.20982 205.6
[M+K]+ 439.13916 191.9
[M+H-H2O]+ 383.17326 187.8
[M+HCOO]- 445.17420 221.2
[M+CH3COO]- 459.18985 229.2
[M+Na-2H]- 421.15067 202.1
[M]+ 400.17545 196.8
[M]- 400.17655 196.8
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.