CID 11355731

(1r,6s)-2,2,6-trimethylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
C[C@H]1CCCC([C@@H]1C(=O)O)(C)C
InChI
InChI=1S/C10H18O2/c1-7-5-4-6-10(2,3)8(7)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKey
KNMJLCQPUBMARM-YUMQZZPRSA-N
Compound name
trans-(1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 137.5
[M+Na]+ 193.11990 143.8
[M-H]- 169.12340 139.7
[M+NH4]+ 188.16450 159.6
[M+K]+ 209.09384 142.7
[M+H-H2O]+ 153.12794 133.6
[M+HCOO]- 215.12888 155.5
[M+CH3COO]- 229.14453 178.7
[M+Na-2H]- 191.10535 140.5
[M]+ 170.13013 134.3
[M]- 170.13123 134.3
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

patents stripe