CID 21406

2-(hydroxymethyl)cyclohexanone

Structural Information

Molecular Formula
C7H12O2
SMILES
C1CCC(=O)C(C1)CO
InChI
InChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h6,8H,1-5H2
InChIKey
SIGZQOSGZJNAKB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

156
Patents

128.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 125.6
[M+Na]+ 151.07294 131.5
[M-H]- 127.07644 127.4
[M+NH4]+ 146.11754 147.0
[M+K]+ 167.04688 130.3
[M+H-H2O]+ 111.08098 120.8
[M+HCOO]- 173.08192 145.6
[M+CH3COO]- 187.09757 168.0
[M+Na-2H]- 149.05839 130.8
[M]+ 128.08317 121.1
[M]- 128.08427 121.1
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