CID 3013889

471-90-9

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1=C(C(CCC1)(C)C)C(=O)O
InChI
InChI=1S/C10H16O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKey
XOQRKINTHIDGND-UHFFFAOYSA-N
Compound name
2,6,6-trimethylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 135.5
[M+Na]+ 191.10426 142.8
[M-H]- 167.10776 138.0
[M+NH4]+ 186.14886 157.7
[M+K]+ 207.07820 141.5
[M+H-H2O]+ 151.11230 131.6
[M+HCOO]- 213.11324 155.0
[M+CH3COO]- 227.12889 178.3
[M+Na-2H]- 189.08971 139.5
[M]+ 168.11449 133.7
[M]- 168.11559 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