CID 128857

13280-03-0

Structural Information

Molecular Formula
C4H3ClO2
SMILES
C(C#CC(=O)O)Cl
InChI
InChI=1S/C4H3ClO2/c5-3-1-2-4(6)7/h3H2,(H,6,7)
InChIKey
HWIXWJHXUZIGJF-UHFFFAOYSA-N
Compound name
4-chlorobut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

117.982155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.989431 118.2
[M+Na]+ 140.971373 129.4
[M-H]- 116.974879 117.3
[M+NH4]+ 136.015978 138.7
[M+K]+ 156.945313 126.2
[M+H-H2O]+ 100.979415 109.6
[M+HCOO]- 162.980356 131.6
[M+CH3COO]- 176.996006 173.3
[M+Na-2H]- 138.956821 123.8
[M]+ 117.98160642 114.1
[M]- 117.98270358 114.1
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