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

203
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 135.0
[M+Na]+ 181.083518 139.7
[M-H]- 157.087024 135.2
[M+NH4]+ 176.128123 156.0
[M+K]+ 197.057458 138.5
[M+H-H2O]+ 141.091560 130.8
[M+HCOO]- 203.092501 152.3
[M+CH3COO]- 217.108151 169.8
[M+Na-2H]- 179.068966 139.6
[M]+ 158.09375142 129.8
[M]- 158.09484858 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