CID 76246

2-hydroxybenzene-1,3,5-trimethanol

Structural Information

Molecular Formula
C9H12O4
SMILES
C1=C(C=C(C(=C1CO)O)CO)CO
InChI
InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2
InChIKey
LSYXXLMBRSSBGS-UHFFFAOYSA-N
Compound name
2,4,6-tris(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

956
Patents

184.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 137.5
[M+Na]+ 207.06278 145.7
[M-H]- 183.06628 136.5
[M+NH4]+ 202.10738 155.2
[M+K]+ 223.03672 142.4
[M+H-H2O]+ 167.07082 132.8
[M+HCOO]- 229.07176 156.8
[M+CH3COO]- 243.08741 173.0
[M+Na-2H]- 205.04823 141.6
[M]+ 184.07301 136.9
[M]- 184.07411 136.9
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