CID 25245952

4-chloro-2-methyl-cis,cis-muconate

Structural Information

Molecular Formula
C7H7ClO4
SMILES
C/C(=C/C(=C\C(=O)O)/Cl)/C(=O)O
InChI
InChI=1S/C7H7ClO4/c1-4(7(11)12)2-5(8)3-6(9)10/h2-3H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+
InChIKey
XBKOCRJFTBXJCV-VOERYJCWSA-N
Compound name
(2Z,4E)-4-chloro-2-methylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

190.00328 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01056 135.0
[M+Na]+ 212.99250 142.2
[M-H]- 188.99600 132.8
[M+NH4]+ 208.03710 153.8
[M+K]+ 228.96644 139.0
[M+H-H2O]+ 173.00054 132.2
[M+HCOO]- 235.00148 149.1
[M+CH3COO]- 249.01713 175.5
[M+Na-2H]- 210.97795 135.5
[M]+ 190.00273 135.1
[M]- 190.00383 135.1
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.