CID 643137

3-chlorobut-2-enoic acid

Structural Information

Molecular Formula
C4H5ClO2
SMILES
C/C(=C/C(=O)O)/Cl
InChI
InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-
InChIKey
XBOTUWGQYMHUFO-IHWYPQMZSA-N
Compound name
(Z)-3-chlorobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

119.99781 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.00509 118.7
[M+Na]+ 142.98703 127.3
[M-H]- 118.99053 118.1
[M+NH4]+ 138.03163 141.3
[M+K]+ 158.96097 125.1
[M+H-H2O]+ 102.99507 116.1
[M+HCOO]- 164.99601 136.1
[M+CH3COO]- 179.01166 165.5
[M+Na-2H]- 140.97248 123.6
[M]+ 119.99726 119.2
[M]- 119.99836 119.2
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