CID 10374538

3,3-dimethylhex-5-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.08372 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe