CID 85968414

68826-24-4

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1=C(CC(CC1)(C)C(=O)O)C
InChI
InChI=1S/C10H16O2/c1-7-4-5-10(3,9(11)12)6-8(7)2/h4-6H2,1-3H3,(H,11,12)
InChIKey
ILXPJTVEWOMNRB-UHFFFAOYSA-N
Compound name
1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

168.11504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 135.5
[M+Na]+ 191.104258 142.8
[M-H]- 167.107764 138.0
[M+NH4]+ 186.148863 157.7
[M+K]+ 207.078198 141.5
[M+H-H2O]+ 151.112300 131.6
[M+HCOO]- 213.113241 155.0
[M+CH3COO]- 227.128891 178.3
[M+Na-2H]- 189.089706 139.5
[M]+ 168.11449142 133.7
[M]- 168.11558858 133.7
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