CID 5469981

Nsc695164

Structural Information

Molecular Formula
C16H11N3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)C(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O3/c20-15(16-17-13-3-1-2-4-14(13)18-16)10-7-11-5-8-12(9-6-11)19(21)22/h1-10H,(H,17,18)/b10-7+
InChIKey
SVCFXEJYYFCQDC-JXMROGBWSA-N
Compound name
(E)-1-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.08005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08733 164.7
[M+Na]+ 316.06927 172.1
[M-H]- 292.07277 169.0
[M+NH4]+ 311.11387 178.1
[M+K]+ 332.04321 162.2
[M+H-H2O]+ 276.07731 160.3
[M+HCOO]- 338.07825 186.7
[M+CH3COO]- 352.09390 192.1
[M+Na-2H]- 314.05472 171.8
[M]+ 293.07950 163.1
[M]- 293.08060 163.1
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.