CID 70758

2,4,5-trihydroxytoluene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

743
Patents

140.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 124.6
[M+Na]+ 163.03657 134.3
[M-H]- 139.04007 125.4
[M+NH4]+ 158.08117 144.9
[M+K]+ 179.01051 131.8
[M+H-H2O]+ 123.04461 120.4
[M+HCOO]- 185.04555 145.9
[M+CH3COO]- 199.06120 167.1
[M+Na-2H]- 161.02202 130.3
[M]+ 140.04680 123.6
[M]- 140.04790 123.6
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