CID 23423179

5,5-dimethylhex-2-ynoic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(C)(C)CC#CC(=O)O
InChI
InChI=1S/C8H12O2/c1-8(2,3)6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)
InChIKey
JNUHCWCASOFEJM-UHFFFAOYSA-N
Compound name
5,5-dimethylhex-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 133.0
[M+Na]+ 163.07294 142.2
[M-H]- 139.07644 131.9
[M+NH4]+ 158.11754 152.2
[M+K]+ 179.04688 140.7
[M+H-H2O]+ 123.08098 123.4
[M+HCOO]- 185.08192 147.8
[M+CH3COO]- 199.09757 180.2
[M+Na-2H]- 161.05839 137.3
[M]+ 140.08317 128.2
[M]- 140.08427 128.2
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.