CID 9498

N-(cyclopentylideneamino)-4-nitrobenzamide

Structural Information

Molecular Formula
C12H13N3O3
SMILES
C1CCC(=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C1
InChI
InChI=1S/C12H13N3O3/c16-12(14-13-10-3-1-2-4-10)9-5-7-11(8-6-9)15(17)18/h5-8H,1-4H2,(H,14,16)
InChIKey
QVSXYVVAOWEMJV-UHFFFAOYSA-N
Compound name
N-(cyclopentylideneamino)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

247.09569 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 153.0
[M+Na]+ 270.084908 156.5
[M-H]- 246.088414 160.4
[M+NH4]+ 265.129513 170.4
[M+K]+ 286.058848 150.6
[M+H-H2O]+ 230.092950 149.7
[M+HCOO]- 292.093891 180.0
[M+CH3COO]- 306.109541 191.0
[M+Na-2H]- 268.070356 158.5
[M]+ 247.09514142 147.9
[M]- 247.09623858 147.9
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.