CID 128857

2-butynoic acid, 4-chloro-

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

58
Patents

117.982155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.98943 118.2
[M+Na]+ 140.97137 129.4
[M-H]- 116.97488 117.3
[M+NH4]+ 136.01598 138.7
[M+K]+ 156.94531 126.2
[M+H-H2O]+ 100.97942 109.6
[M+HCOO]- 162.98036 131.6
[M+CH3COO]- 176.99601 173.3
[M+Na-2H]- 138.95682 123.8
[M]+ 117.98161 114.1
[M]- 117.98270 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