CID 13026

2,3,5-trihydroxytoluene

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=CC(=CC(=C1O)O)O
InChI
InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3
InChIKey
GIGNQZIJYUEWTI-UHFFFAOYSA-N
Compound name
6-methylbenzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

84
Patents

140.04735 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 125.0
[M+Na]+ 163.03657 137.5
[M+NH4]+ 158.08117 132.8
[M+K]+ 179.01051 133.0
[M-H]- 139.04007 125.6
[M+Na-2H]- 161.02202 130.5
[M]+ 140.04680 126.8
[M]- 140.04790 126.8
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