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

1
Patents

140.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 133.0
[M+Na]+ 163.072938 142.2
[M-H]- 139.076444 131.9
[M+NH4]+ 158.117543 152.2
[M+K]+ 179.046878 140.7
[M+H-H2O]+ 123.080980 123.4
[M+HCOO]- 185.081921 147.8
[M+CH3COO]- 199.097571 180.2
[M+Na-2H]- 161.058386 137.3
[M]+ 140.08317142 128.2
[M]- 140.08426858 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

patents stripe