CID 583818

85153-60-2

Structural Information

Molecular Formula
C6H9ClO3
SMILES
COC(=CC(=O)OC)CCl
InChI
InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
InChIKey
JNYMRXDQVPIONI-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-methoxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

164.02402 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03130 130.0
[M+Na]+ 187.01324 138.4
[M-H]- 163.01674 130.6
[M+NH4]+ 182.05784 151.7
[M+K]+ 202.98718 137.1
[M+H-H2O]+ 147.02128 126.7
[M+HCOO]- 209.02222 148.7
[M+CH3COO]- 223.03787 175.5
[M+Na-2H]- 184.99869 134.5
[M]+ 164.02347 134.7
[M]- 164.02457 134.7
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

patents stripe