CID 638124

Trans-3-chloroacrylic acid

Structural Information

Molecular Formula
C3H3ClO2
SMILES
C(=C/Cl)\C(=O)O
InChI
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
InChIKey
MHMUCYJKZUZMNJ-OWOJBTEDSA-N
Compound name
(E)-3-chloroprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

6184
Patents

105.982155 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.989431 114.1
[M+Na]+ 128.971373 123.4
[M-H]- 104.974879 113.6
[M+NH4]+ 124.015978 137.3
[M+K]+ 144.945313 121.0
[M+H-H2O]+ 88.979415 111.7
[M+HCOO]- 150.980356 132.8
[M+CH3COO]- 164.996006 161.6
[M+Na-2H]- 126.956821 120.8
[M]+ 105.98160642 114.9
[M]- 105.98270358 114.9
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