CID 574607

Methyl 3-chlorocarbonylpropenoate

Structural Information

Molecular Formula
C5H5ClO3
SMILES
COC(=O)C=CC(=O)Cl
InChI
InChI=1S/C5H5ClO3/c1-9-5(8)3-2-4(6)7/h2-3H,1H3
InChIKey
JHDQHPJHLHKZDL-UHFFFAOYSA-N
Compound name
methyl 4-chloro-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

147.99272 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.999996 123.8
[M+Na]+ 170.981938 132.8
[M-H]- 146.985444 124.5
[M+NH4]+ 166.026543 146.0
[M+K]+ 186.955878 131.2
[M+H-H2O]+ 130.989980 120.7
[M+HCOO]- 192.990921 142.9
[M+CH3COO]- 207.006571 171.6
[M+Na-2H]- 168.967386 128.8
[M]+ 147.99217142 127.4
[M]- 147.99326858 127.4
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