CID 15186997

Methyl 2,2-dimethylbut-3-ynoate

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(C)(C#C)C(=O)OC
InChI
InChI=1S/C7H10O2/c1-5-7(2,3)6(8)9-4/h1H,2-4H3
InChIKey
JALDGRUZXZRJGJ-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

126.06808 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 126.4
[M+Na]+ 149.057298 136.1
[M-H]- 125.060804 126.6
[M+NH4]+ 144.101903 146.5
[M+K]+ 165.031238 135.7
[M+H-H2O]+ 109.065340 116.7
[M+HCOO]- 171.066281 142.8
[M+CH3COO]- 185.081931 181.2
[M+Na-2H]- 147.042746 131.8
[M]+ 126.06753142 123.1
[M]- 126.06862858 123.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe