CID 5467410

Nsc652165

Structural Information

Molecular Formula
C12H9ClO5
SMILES
C1=CC=C(C(=C1)/C(=C/C(=O)/C=C(/C(=O)O)\O)/O)Cl
InChI
InChI=1S/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-6,15-16H,(H,17,18)/b10-5-,11-6-
InChIKey
ZMFVQSOGJHNUFA-IEESQIRDSA-N
Compound name
(2Z,5Z)-6-(2-chlorophenyl)-2,6-dihydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.01385 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.02113 153.1
[M+Na]+ 291.00307 159.7
[M-H]- 267.00657 152.8
[M+NH4]+ 286.04767 168.0
[M+K]+ 306.97701 154.9
[M+H-H2O]+ 251.01111 148.9
[M+HCOO]- 313.01205 165.8
[M+CH3COO]- 327.02770 187.2
[M+Na-2H]- 288.98852 152.6
[M]+ 268.01330 152.9
[M]- 268.01440 152.9
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.