CID 189115

Methyl 4-chlorobut-2-ynoate

Structural Information

Molecular Formula
C5H5ClO2
SMILES
COC(=O)C#CCCl
InChI
InChI=1S/C5H5ClO2/c1-8-5(7)3-2-4-6/h4H2,1H3
InChIKey
SQWTVWVBVHSZGM-UHFFFAOYSA-N
Compound name
methyl 4-chlorobut-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

131.9978 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.00508 120.7
[M+Na]+ 154.98702 132.0
[M-H]- 130.99052 121.0
[M+NH4]+ 150.03162 141.5
[M+K]+ 170.96096 129.4
[M+H-H2O]+ 114.99506 111.8
[M+HCOO]- 176.99600 135.2
[M+CH3COO]- 191.01165 177.8
[M+Na-2H]- 152.97247 126.5
[M]+ 131.99725 118.7
[M]- 131.99835 118.7
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