CID 86693195

Methyl 2-hydroxy-2-methylbut-3-ynoate

Structural Information

Molecular Formula
C6H8O3
SMILES
CC(C#C)(C(=O)OC)O
InChI
InChI=1S/C6H8O3/c1-4-6(2,8)5(7)9-3/h1,8H,2-3H3
InChIKey
KGWOVEWJLPFMKP-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-2-methylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

128.04735 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 126.5
[M+Na]+ 151.03657 136.2
[M-H]- 127.04007 125.6
[M+NH4]+ 146.08117 145.9
[M+K]+ 167.01051 135.7
[M+H-H2O]+ 111.04461 117.0
[M+HCOO]- 173.04555 142.1
[M+CH3COO]- 187.06120 177.8
[M+Na-2H]- 149.02202 131.8
[M]+ 128.04680 122.4
[M]- 128.04790 122.4
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