CID 21603107

2-[(1s,6r)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]acetic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
CC1=C[C@@H]([C@@H](CC1)C(=C)C)CC(=O)O
InChI
InChI=1S/C12H18O2/c1-8(2)11-5-4-9(3)6-10(11)7-12(13)14/h6,10-11H,1,4-5,7H2,2-3H3,(H,13,14)/t10-,11+/m1/s1
InChIKey
KINOGPCNKHCQGQ-MNOVXSKESA-N
Compound name
2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 144.2
[M+Na]+ 217.119898 149.8
[M-H]- 193.123404 146.1
[M+NH4]+ 212.164503 163.2
[M+K]+ 233.093838 147.6
[M+H-H2O]+ 177.127940 139.1
[M+HCOO]- 239.128881 162.2
[M+CH3COO]- 253.144531 184.8
[M+Na-2H]- 215.105346 144.6
[M]+ 194.13013142 141.5
[M]- 194.13122858 141.5
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

No patent data available for this compound.