CID 5352849

Dimethyl 2-chlorofumarate

Structural Information

Molecular Formula
C6H7ClO4
SMILES
COC(=O)/C=C(/C(=O)OC)\Cl
InChI
InChI=1S/C6H7ClO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3-
InChIKey
VYXGXXYXSAMWBM-ARJAWSKDSA-N
Compound name
dimethyl (Z)-2-chlorobut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

178.00328 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01056 130.7
[M+Na]+ 200.99250 139.2
[M-H]- 176.99600 131.5
[M+NH4]+ 196.03710 151.8
[M+K]+ 216.96644 138.3
[M+H-H2O]+ 161.00054 127.5
[M+HCOO]- 223.00148 148.9
[M+CH3COO]- 237.01713 176.8
[M+Na-2H]- 198.97795 134.1
[M]+ 178.00273 135.6
[M]- 178.00383 135.6
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