CID 17749729

(2z,4e)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

Structural Information

Molecular Formula
C12H9ClO4
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C(=C(\C(=O)O)/O)/Cl
InChI
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
InChIKey
IBJDCVXDXGFGIO-FKTQTOOFSA-N
Compound name
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.01894 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02622 151.2
[M+Na]+ 275.00816 157.4
[M-H]- 251.01166 151.9
[M+NH4]+ 270.05276 167.2
[M+K]+ 290.98210 152.7
[M+H-H2O]+ 235.01620 146.7
[M+HCOO]- 297.01714 165.2
[M+CH3COO]- 311.03279 186.0
[M+Na-2H]- 272.99361 151.8
[M]+ 252.01839 151.0
[M]- 252.01949 151.0
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

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