CID 6476397

Schembl7160818

Structural Information

Molecular Formula
C12H9ClO5
SMILES
C1=CC(=CC(=C1)Cl)C(=O)CC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H9ClO5/c13-8-3-1-2-7(4-8)10(15)5-9(14)6-11(16)12(17)18/h1-4,6,16H,5H2,(H,17,18)/b11-6-
InChIKey
OBCYNLJGDOBBSR-WDZFZDKYSA-N
Compound name
(Z)-6-(3-chlorophenyl)-2-hydroxy-4,6-dioxohex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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 152.2
[M+Na]+ 291.00307 159.2
[M-H]- 267.00657 153.3
[M+NH4]+ 286.04767 167.7
[M+K]+ 306.97701 155.2
[M+H-H2O]+ 251.01111 147.8
[M+HCOO]- 313.01205 166.5
[M+CH3COO]- 327.02770 190.1
[M+Na-2H]- 288.98852 152.3
[M]+ 268.01330 154.0
[M]- 268.01440 154.0
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

patents stripe