CID 587790

5-methylpyrogallol

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3
InChIKey
NYUABOGYMWADSF-UHFFFAOYSA-N
Compound name
5-methylbenzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

1407
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 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