CID 79421948

2-ethyl-2-methylpent-4-ynoic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC(C)(CC#C)C(=O)O
InChI
InChI=1S/C8H12O2/c1-4-6-8(3,5-2)7(9)10/h1H,5-6H2,2-3H3,(H,9,10)
InChIKey
REJVLYYYQJLXOB-UHFFFAOYSA-N
Compound name
2-ethyl-2-methylpent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 132.1
[M+Na]+ 163.07294 141.0
[M-H]- 139.07644 130.9
[M+NH4]+ 158.11754 151.0
[M+K]+ 179.04688 139.6
[M+H-H2O]+ 123.08098 122.4
[M+HCOO]- 185.08192 146.9
[M+CH3COO]- 199.09757 182.0
[M+Na-2H]- 161.05839 136.4
[M]+ 140.08317 127.5
[M]- 140.08427 127.5
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.