CID 3073066

3-(2-nitroanilino)-2-cyclohexen-1-one

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1CC(=CC(=O)C1)NC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O3/c15-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(16)17/h1-2,6-8,13H,3-5H2
InChIKey
YPPTUMWGKHRCMR-UHFFFAOYSA-N
Compound name
3-(2-nitroanilino)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 148.1
[M+Na]+ 255.074018 153.1
[M-H]- 231.077524 154.5
[M+NH4]+ 250.118623 164.3
[M+K]+ 271.047958 146.3
[M+H-H2O]+ 215.082060 145.2
[M+HCOO]- 277.083001 172.7
[M+CH3COO]- 291.098651 186.2
[M+Na-2H]- 253.059466 155.2
[M]+ 232.08425142 143.3
[M]- 232.08534858 143.3
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

patents stripe