CID 5468452

Nsc670684

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C1
InChI
InChI=1S/C13H13NO3/c15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h5-9H,1-4H2/b11-9+
InChIKey
WKEXENOSHSPMMW-PKNBQFBNSA-N
Compound name
(2E)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

231.08954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 150.8
[M+Na]+ 254.07876 155.7
[M-H]- 230.08226 156.9
[M+NH4]+ 249.12336 167.5
[M+K]+ 270.05270 148.4
[M+H-H2O]+ 214.08680 148.3
[M+HCOO]- 276.08774 172.9
[M+CH3COO]- 290.10339 183.2
[M+Na-2H]- 252.06421 155.9
[M]+ 231.08899 144.9
[M]- 231.09009 144.9
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

patents stripe