CID 118107

2-[4-(2-methylpropyl)cyclohex-1-en-1-yl]propanoic acid

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)CC1CCC(=CC1)C(C)C(=O)O
InChI
InChI=1S/C13H22O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6,9-11H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKey
RYDOMJHOQPXWJQ-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)cyclohexen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

210.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 151.1
[M+Na]+ 233.15121 160.3
[M+NH4]+ 228.19581 158.5
[M+K]+ 249.12515 155.6
[M-H]- 209.15471 151.7
[M+Na-2H]- 231.13666 154.1
[M]+ 210.16144 152.3
[M]- 210.16254 152.3
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