CID 16544

3-cyclohexene-1,1-dimethanol

Structural Information

Molecular Formula
C8H14O2
SMILES
C1CC(CC=C1)(CO)CO
InChI
InChI=1S/C8H14O2/c9-6-8(7-10)4-2-1-3-5-8/h1-2,9-10H,3-7H2
InChIKey
YXEBFFWTZWGHEY-UHFFFAOYSA-N
Compound name
[1-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2703
Patents

142.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 131.0
[M+Na]+ 165.08860 136.8
[M-H]- 141.09210 131.6
[M+NH4]+ 160.13320 153.0
[M+K]+ 181.06254 135.0
[M+H-H2O]+ 125.09664 126.8
[M+HCOO]- 187.09758 150.4
[M+CH3COO]- 201.11323 167.3
[M+Na-2H]- 163.07405 137.8
[M]+ 142.09883 127.1
[M]- 142.09993 127.1
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