CID 19360937

1,2,2-trimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC1(CCCCC1(C)C(=O)O)C
InChI
InChI=1S/C10H18O2/c1-9(2)6-4-5-7-10(9,3)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKey
YFYPHAFWBWAKQN-UHFFFAOYSA-N
Compound name
1,2,2-trimethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 137.4
[M+Na]+ 193.119898 143.7
[M-H]- 169.123404 139.6
[M+NH4]+ 188.164503 161.2
[M+K]+ 209.093838 142.9
[M+H-H2O]+ 153.127940 134.2
[M+HCOO]- 215.128881 155.4
[M+CH3COO]- 229.144531 177.3
[M+Na-2H]- 191.105346 142.2
[M]+ 170.13013142 134.2
[M]- 170.13122858 134.2
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