CID 21086117

1-(hydroxymethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C1CCC(CC1)(CO)C(=O)O
InChI
InChI=1S/C8H14O3/c9-6-8(7(10)11)4-2-1-3-5-8/h9H,1-6H2,(H,10,11)
InChIKey
NROWDOFTCDMQSU-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.0
[M+Na]+ 181.08352 139.7
[M-H]- 157.08702 135.2
[M+NH4]+ 176.12812 156.0
[M+K]+ 197.05746 138.5
[M+H-H2O]+ 141.09156 130.8
[M+HCOO]- 203.09250 152.3
[M+CH3COO]- 217.10815 169.8
[M+Na-2H]- 179.06897 139.6
[M]+ 158.09375 129.8
[M]- 158.09485 129.8
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