CID 10039637

5-propyl-3-(4-propylphenoxy)benzene-1,2-diol

Structural Information

Molecular Formula
C18H22O3
SMILES
CCCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CCC
InChI
InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3
InChIKey
OGJJXRXSJDUVGA-UHFFFAOYSA-N
Compound name
5-propyl-3-(4-propylphenoxy)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

286.1569 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 167.9
[M+Na]+ 309.146118 175.4
[M-H]- 285.149624 172.2
[M+NH4]+ 304.190723 182.8
[M+K]+ 325.120058 170.7
[M+H-H2O]+ 269.154160 160.6
[M+HCOO]- 331.155101 188.5
[M+CH3COO]- 345.170751 199.8
[M+Na-2H]- 307.131566 170.0
[M]+ 286.15635142 170.5
[M]- 286.15744858 170.5
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