CID 140716

2-pentynoic acid, 4,4-dimethyl, methyl ester

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(C)(C)C#CC(=O)OC
InChI
InChI=1S/C8H12O2/c1-8(2,3)6-5-7(9)10-4/h1-4H3
InChIKey
SULMXENENMCVFF-UHFFFAOYSA-N
Compound name
methyl 4,4-dimethylpent-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

140.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 131.0
[M+Na]+ 163.07294 140.6
[M-H]- 139.07644 131.2
[M+NH4]+ 158.11754 150.9
[M+K]+ 179.04688 139.9
[M+H-H2O]+ 123.08098 121.2
[M+HCOO]- 185.08192 147.2
[M+CH3COO]- 199.09757 182.7
[M+Na-2H]- 161.05839 135.9
[M]+ 140.08317 127.9
[M]- 140.08427 127.9
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

No patent data available for this compound.