CID 6446335

4-methyl-alpha-((5-nitro-2-furanyl)methylene)-1h-benzimidazole-2-acetonitrile

Structural Information

Molecular Formula
C15H10N4O3
SMILES
CC1=C2C(=CC=C1)NC(=N2)/C(=C/C3=CC=C(O3)[N+](=O)[O-])/C#N
InChI
InChI=1S/C15H10N4O3/c1-9-3-2-4-12-14(9)18-15(17-12)10(8-16)7-11-5-6-13(22-11)19(20)21/h2-7H,1H3,(H,17,18)/b10-7+
InChIKey
MQFZWJTXPQRJEY-JXMROGBWSA-N
Compound name
(E)-2-(4-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0753 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08258 173.6
[M+Na]+ 317.06452 183.6
[M-H]- 293.06802 176.6
[M+NH4]+ 312.10912 185.6
[M+K]+ 333.03846 174.0
[M+H-H2O]+ 277.07256 162.3
[M+HCOO]- 339.07350 191.1
[M+CH3COO]- 353.08915 203.7
[M+Na-2H]- 315.04997 176.9
[M]+ 294.07475 168.1
[M]- 294.07585 168.1
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.