CID 62117

1,2,5,6-tetrahydrocuminic acid

Structural Information

Molecular Formula
C10H16O2
SMILES
CC(C)C1=CCC(CC1)C(=O)O
InChI
InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)
InChIKey
SVVRHSSIDPLFOP-UHFFFAOYSA-N
Compound name
4-propan-2-ylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

72
Patents

168.11504 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 137.6
[M+Na]+ 191.10426 142.8
[M-H]- 167.10776 139.4
[M+NH4]+ 186.14886 157.3
[M+K]+ 207.07820 141.6
[M+H-H2O]+ 151.11230 132.4
[M+HCOO]- 213.11324 156.0
[M+CH3COO]- 227.12889 178.4
[M+Na-2H]- 189.08971 139.6
[M]+ 168.11449 134.4
[M]- 168.11559 134.4
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