CID 4179824

2-pentenedioic acid, 3-chloro-, dimethyl ester, (e)-

Structural Information

Molecular Formula
C7H9ClO4
SMILES
COC(=O)CC(=CC(=O)OC)Cl
InChI
InChI=1S/C7H9ClO4/c1-11-6(9)3-5(8)4-7(10)12-2/h3H,4H2,1-2H3
InChIKey
QDMDYMAXAZKWQJ-UHFFFAOYSA-N
Compound name
dimethyl 3-chloropent-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

192.01894 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02622 135.5
[M+Na]+ 215.00816 143.6
[M-H]- 191.01166 136.1
[M+NH4]+ 210.05276 156.0
[M+K]+ 230.98210 142.4
[M+H-H2O]+ 175.01620 132.1
[M+HCOO]- 237.01714 153.4
[M+CH3COO]- 251.03279 179.8
[M+Na-2H]- 212.99361 138.3
[M]+ 192.01839 140.7
[M]- 192.01949 140.7
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