CID 69046

Deacetylbisacodyl

Structural Information

Molecular Formula
C18H15NO2
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
InChIKey
LJROKJGQSPMTKB-UHFFFAOYSA-N
Compound name
4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

1101
Patents

277.1103 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11758 163.7
[M+Na]+ 300.09952 170.4
[M-H]- 276.10302 169.5
[M+NH4]+ 295.14412 176.3
[M+K]+ 316.07346 164.6
[M+H-H2O]+ 260.10756 154.6
[M+HCOO]- 322.10850 183.1
[M+CH3COO]- 336.12415 174.3
[M+Na-2H]- 298.08497 168.7
[M]+ 277.10975 161.2
[M]- 277.11085 161.2
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