CID 3056310

1,3-benzimidazolinediacetonitrile, 2-oxo-

Structural Information

Molecular Formula
C11H8N4O
SMILES
C1=CC=C2C(=C1)N(C(=O)N2CC#N)CC#N
InChI
InChI=1S/C11H8N4O/c12-5-7-14-9-3-1-2-4-10(9)15(8-6-13)11(14)16/h1-4H,7-8H2
InChIKey
XYIWKBZRNPTHHM-UHFFFAOYSA-N
Compound name
2-[3-(cyanomethyl)-2-oxobenzimidazol-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06981 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07709 155.4
[M+Na]+ 235.05903 167.2
[M-H]- 211.06253 156.6
[M+NH4]+ 230.10363 167.4
[M+K]+ 251.03297 161.7
[M+H-H2O]+ 195.06707 138.3
[M+HCOO]- 257.06801 167.4
[M+CH3COO]- 271.08366 163.0
[M+Na-2H]- 233.04448 157.8
[M]+ 212.06926 149.3
[M]- 212.07036 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe