CID 11029845

2-(hydroxymethyl)cyclohex-2-en-1-one

Structural Information

Molecular Formula
C7H10O2
SMILES
C1CC=C(C(=O)C1)CO
InChI
InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h3,8H,1-2,4-5H2
InChIKey
QMDIIXACBPZLCK-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

126.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 123.5
[M+Na]+ 149.057298 130.4
[M-H]- 125.060804 125.7
[M+NH4]+ 144.101903 145.0
[M+K]+ 165.031238 129.1
[M+H-H2O]+ 109.065340 118.7
[M+HCOO]- 171.066281 145.0
[M+CH3COO]- 185.081931 167.6
[M+Na-2H]- 147.042746 129.7
[M]+ 126.06753142 120.5
[M]- 126.06862858 120.5
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