CID 11217302

2,2-dimethylhex-5-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 132.1
[M+Na]+ 163.072938 141.0
[M-H]- 139.076444 130.9
[M+NH4]+ 158.117543 151.0
[M+K]+ 179.046878 139.6
[M+H-H2O]+ 123.080980 122.4
[M+HCOO]- 185.081921 146.9
[M+CH3COO]- 199.097571 182.0
[M+Na-2H]- 161.058386 136.4
[M]+ 140.08317142 127.5
[M]- 140.08426858 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

patents stripe