CID 202819

Trans-4-(hydroxymethyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C1CC(CCC1CO)C(=O)O
InChI
InChI=1S/C8H14O3/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7,9H,1-5H2,(H,10,11)
InChIKey
VQMIUUBKKPIDBN-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

778
Patents

158.0943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.1
[M+Na]+ 181.08352 138.9
[M-H]- 157.08702 134.3
[M+NH4]+ 176.12812 153.4
[M+K]+ 197.05746 137.5
[M+H-H2O]+ 141.09156 129.2
[M+HCOO]- 203.09250 151.5
[M+CH3COO]- 217.10815 171.4
[M+Na-2H]- 179.06897 136.9
[M]+ 158.09375 129.0
[M]- 158.09485 129.0
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