CID 22603978

2-(2,2-dimethylcyclohexyl)acetic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC1(CCCCC1CC(=O)O)C
InChI
InChI=1S/C10H18O2/c1-10(2)6-4-3-5-8(10)7-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKey
RHVNWUGLRKWUDG-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 138.9
[M+Na]+ 193.11990 144.2
[M-H]- 169.12340 140.6
[M+NH4]+ 188.16450 160.6
[M+K]+ 209.09384 143.0
[M+H-H2O]+ 153.12794 134.6
[M+HCOO]- 215.12888 156.9
[M+CH3COO]- 229.14453 177.5
[M+Na-2H]- 191.10535 142.4
[M]+ 170.13013 135.2
[M]- 170.13123 135.2
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