CID 44435501

Chembl237871

Structural Information

Molecular Formula
C21H14N4O3
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C2=CC=C(O2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H14N4O3/c1-13-16(5-4-8-19(13)25(26)27)20-10-9-15(28-20)11-14(12-22)21-23-17-6-2-3-7-18(17)24-21/h2-11H,1H3,(H,23,24)/b14-11+
InChIKey
PRUIINXZLKTASF-SDNWHVSQSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.1066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11388 196.8
[M+Na]+ 393.09582 206.2
[M-H]- 369.09932 202.0
[M+NH4]+ 388.14042 205.5
[M+K]+ 409.06976 194.1
[M+H-H2O]+ 353.10386 184.2
[M+HCOO]- 415.10480 213.3
[M+CH3COO]- 429.12045 217.2
[M+Na-2H]- 391.08127 198.0
[M]+ 370.10605 191.0
[M]- 370.10715 191.0
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.