CID 393004

Nsc694256

Structural Information

Molecular Formula
C15H11N5O2
SMILES
CN1C2=CC=CC=C2N=C1C(C#N)C3=C(C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N5O2/c1-19-12-6-3-2-5-11(12)18-15(19)10(9-16)14-13(20(21)22)7-4-8-17-14/h2-8,10H,1H3
InChIKey
KTJOWQZBNLVKRR-UHFFFAOYSA-N
Compound name
2-(1-methylbenzimidazol-2-yl)-2-(3-nitropyridin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.09128 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09856 170.8
[M+Na]+ 316.08050 180.6
[M-H]- 292.08400 172.7
[M+NH4]+ 311.12510 181.6
[M+K]+ 332.05444 170.6
[M+H-H2O]+ 276.08854 157.8
[M+HCOO]- 338.08948 188.1
[M+CH3COO]- 352.10513 207.8
[M+Na-2H]- 314.06595 176.3
[M]+ 293.09073 165.4
[M]- 293.09183 165.4
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

No patent data available for this compound.