CID 100733

3,4-dihydroxybenzyl alcohol

Structural Information

Molecular Formula
C7H8O3
SMILES
C1=CC(=C(C=C1CO)O)O
InChI
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
InChIKey
PCYGLFXKCBFGPC-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

5529
Patents

140.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 125.1
[M+Na]+ 163.03657 133.9
[M-H]- 139.04007 125.5
[M+NH4]+ 158.08117 145.1
[M+K]+ 179.01051 131.3
[M+H-H2O]+ 123.04461 120.7
[M+HCOO]- 185.04555 146.5
[M+CH3COO]- 199.06120 165.9
[M+Na-2H]- 161.02202 131.5
[M]+ 140.04680 123.8
[M]- 140.04790 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