CID 44244239

Chembl583980

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1=CC(=CC(=C1)O)/C=C/C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)4-7-15-16-13-6-5-11(18(20)21)9-14(13)17-15/h1-9,19H,(H,16,17)/b7-4+
InChIKey
JEFCYGZYWCZZJN-QPJJXVBHSA-N
Compound name
3-[(E)-2-(6-nitro-1H-benzimidazol-2-yl)ethenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.08005 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 160.7
[M+Na]+ 304.06927 169.1
[M-H]- 280.07277 164.1
[M+NH4]+ 299.11387 174.4
[M+K]+ 320.04321 158.6
[M+H-H2O]+ 264.07731 156.9
[M+HCOO]- 326.07825 182.4
[M+CH3COO]- 340.09390 187.9
[M+Na-2H]- 302.05472 168.5
[M]+ 281.07950 158.8
[M]- 281.08060 158.8
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.