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

31
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

literature stripe

Patent stripe

patents stripe