CID 5357568

5-hexenoic acid, 6-(m-nitrophenyl)-4-oxo-

Structural Information

Molecular Formula
C12H11NO5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)CCC(=O)O
InChI
InChI=1S/C12H11NO5/c14-11(6-7-12(15)16)5-4-9-2-1-3-10(8-9)13(17)18/h1-5,8H,6-7H2,(H,15,16)/b5-4+
InChIKey
VBUVBQVVUXMCTD-SNAWJCMRSA-N
Compound name
(E)-6-(3-nitrophenyl)-4-oxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.06372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.070996 153.3
[M+Na]+ 272.052938 158.8
[M-H]- 248.056444 155.3
[M+NH4]+ 267.097543 168.5
[M+K]+ 288.026878 152.3
[M+H-H2O]+ 232.060980 151.6
[M+HCOO]- 294.061921 175.7
[M+CH3COO]- 308.077571 184.1
[M+Na-2H]- 270.038386 157.4
[M]+ 249.06317142 152.4
[M]- 249.06426858 152.4
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.