CID 2775544

3-(2-cl-5-nitro-phenyl)-2-(1-methyl-1h-benzoimidazol-2-yl)-3-oxo-propionitrile

Structural Information

Molecular Formula
C17H11ClN4O3
SMILES
CN1C2=CC=CC=C2N=C1C(C#N)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H11ClN4O3/c1-21-15-5-3-2-4-14(15)20-17(21)12(9-19)16(23)11-8-10(22(24)25)6-7-13(11)18/h2-8,12H,1H3
InChIKey
YUUXBOGKYUNAHL-UHFFFAOYSA-N
Compound name
3-(2-chloro-5-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.05197 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05925 176.6
[M+Na]+ 377.04119 191.4
[M+NH4]+ 372.08579 180.2
[M+K]+ 393.01513 185.3
[M-H]- 353.04469 173.1
[M+Na-2H]- 375.02664 180.6
[M]+ 354.05142 177.1
[M]- 354.05252 177.1
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.

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No patent data available for this compound.