CID 118511

4-(hydroxymethyl)-1,3-benzenediol

Structural Information

Molecular Formula
C7H8O3
SMILES
C1=CC(=C(C=C1O)O)CO
InChI
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)3-7(5)10/h1-3,8-10H,4H2
InChIKey
RQCDKJFKYGNXBD-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

198
Patents

140.04735 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.1
[M+Na]+ 163.036568 133.9
[M-H]- 139.040074 125.5
[M+NH4]+ 158.081173 145.1
[M+K]+ 179.010508 131.3
[M+H-H2O]+ 123.044610 120.7
[M+HCOO]- 185.045551 146.5
[M+CH3COO]- 199.061201 165.9
[M+Na-2H]- 161.022016 131.5
[M]+ 140.04680142 123.8
[M]- 140.04789858 123.8
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