CID 7039

2,6-bis(hydroxymethyl)-p-cresol

Structural Information

Molecular Formula
C9H12O3
SMILES
CC1=CC(=C(C(=C1)CO)O)CO
InChI
InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
InChIKey
KUMMBDBTERQYCG-UHFFFAOYSA-N
Compound name
2,6-bis(hydroxymethyl)-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

7342
Patents

168.07864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 133.8
[M+Na]+ 191.06786 142.7
[M-H]- 167.07136 134.3
[M+NH4]+ 186.11246 153.1
[M+K]+ 207.04180 139.7
[M+H-H2O]+ 151.07590 129.3
[M+HCOO]- 213.07684 154.5
[M+CH3COO]- 227.09249 173.2
[M+Na-2H]- 189.05331 138.5
[M]+ 168.07809 133.6
[M]- 168.07919 133.6
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