CID 10787

1,2,4-benzenetriol

Structural Information

Molecular Formula
C6H6O3
SMILES
C1=CC(=C(C=C1O)O)O
InChI
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChIKey
GGNQRNBDZQJCCN-UHFFFAOYSA-N
Compound name
benzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

215
References

18540
Patents

126.03169 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 120.4
[M+Na]+ 149.02091 129.7
[M-H]- 125.02441 121.1
[M+NH4]+ 144.06551 141.1
[M+K]+ 164.99485 127.4
[M+H-H2O]+ 109.02895 116.2
[M+HCOO]- 171.02989 142.2
[M+CH3COO]- 185.04554 162.8
[M+Na-2H]- 147.00636 127.4
[M]+ 126.03114 118.8
[M]- 126.03224 118.8
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