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]+ 250.07100 153.3
[M+Na]+ 272.05294 158.8
[M-H]- 248.05644 155.3
[M+NH4]+ 267.09754 168.5
[M+K]+ 288.02688 152.3
[M+H-H2O]+ 232.06098 151.6
[M+HCOO]- 294.06192 175.7
[M+CH3COO]- 308.07757 184.1
[M+Na-2H]- 270.03839 157.4
[M]+ 249.06317 152.4
[M]- 249.06427 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.