CID 9776838

2-chloromaleylacetate

Structural Information

Molecular Formula
C6H5ClO5
SMILES
C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O
InChI
InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+
InChIKey
QOHGUQUQCPIROQ-DAFODLJHSA-N
Compound name
(E)-2-chloro-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

0
Patents

191.98254 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98982 132.2
[M+Na]+ 214.97176 139.6
[M-H]- 190.97526 130.2
[M+NH4]+ 210.01636 150.8
[M+K]+ 230.94570 137.3
[M+H-H2O]+ 174.97980 129.4
[M+HCOO]- 236.98074 146.8
[M+CH3COO]- 250.99639 175.3
[M+Na-2H]- 212.95721 133.4
[M]+ 191.98199 133.5
[M]- 191.98309 133.5
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.