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]+ 195.13796 144.2
[M+Na]+ 217.11990 149.8
[M-H]- 193.12340 146.1
[M+NH4]+ 212.16450 163.2
[M+K]+ 233.09384 147.6
[M+H-H2O]+ 177.12794 139.1
[M+HCOO]- 239.12888 162.2
[M+CH3COO]- 253.14453 184.8
[M+Na-2H]- 215.10535 144.6
[M]+ 194.13013 141.5
[M]- 194.13123 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.