CID 140716

Methyl 4,4-dimethylpent-2-ynoate

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 129.2
[M+Na]+ 163.07294 139.0
[M+NH4]+ 158.11754 133.0
[M+K]+ 179.04688 131.9
[M-H]- 139.07644 120.0
[M+Na-2H]- 161.05839 130.0
[M]+ 140.08317 127.0
[M]- 140.08427 127.0
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