CID 325086

Methyl 4-hydroxybut-2-ynoate

Structural Information

Molecular Formula
C5H6O3
SMILES
COC(=O)C#CCO
InChI
InChI=1S/C5H6O3/c1-8-5(7)3-2-4-6/h6H,4H2,1H3
InChIKey
SYPLUFBJMSFMTN-UHFFFAOYSA-N
Compound name
methyl 4-hydroxybut-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

114.03169 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 120.2
[M+Na]+ 137.02091 130.1
[M-H]- 113.02441 119.2
[M+NH4]+ 132.06551 140.1
[M+K]+ 152.99485 129.4
[M+H-H2O]+ 97.028950 110.3
[M+HCOO]- 159.02989 137.5
[M+CH3COO]- 173.04554 173.6
[M+Na-2H]- 135.00636 125.6
[M]+ 114.03114 116.1
[M]- 114.03224 116.1
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