CID 392504

Nsc693021

Structural Information

Molecular Formula
C17H12N4O4
SMILES
CN1C2=CC=CC=C2N=C1C(C#N)C(=O)C3=C(C=CC(=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C17H12N4O4/c1-20-15-5-3-2-4-13(15)19-17(20)12(9-18)16(23)11-8-10(22)6-7-14(11)21(24)25/h2-8,12,22H,1H3
InChIKey
UYPHAMKUENKBMJ-UHFFFAOYSA-N
Compound name
3-(5-hydroxy-2-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08585 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09313 183.8
[M+Na]+ 359.07507 193.0
[M-H]- 335.07857 186.2
[M+NH4]+ 354.11967 193.6
[M+K]+ 375.04901 183.1
[M+H-H2O]+ 319.08311 172.0
[M+HCOO]- 381.08405 200.0
[M+CH3COO]- 395.09970 213.0
[M+Na-2H]- 357.06052 186.4
[M]+ 336.08530 178.6
[M]- 336.08640 178.6
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.