CID 11217464

4-(3-hydroxypropyl)benzene-1,2-diol

Structural Information

Molecular Formula
C9H12O3
SMILES
C1=CC(=C(C=C1CCCO)O)O
InChI
InChI=1S/C9H12O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,1-2,5H2
InChIKey
DPTPQXXDBLPEOP-UHFFFAOYSA-N
Compound name
4-(3-hydroxypropyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

105
Patents

168.07864 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.3
[M+Na]+ 191.06786 142.2
[M-H]- 167.07136 134.4
[M+NH4]+ 186.11246 153.2
[M+K]+ 207.04180 139.2
[M+H-H2O]+ 151.07590 129.5
[M+HCOO]- 213.07684 155.0
[M+CH3COO]- 227.09249 172.0
[M+Na-2H]- 189.05331 139.6
[M]+ 168.07809 133.7
[M]- 168.07919 133.7
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