CID 2391

Bisacodyl

Structural Information

Molecular Formula
C22H19NO4
SMILES
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
InChI
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
InChIKey
KHOITXIGCFIULA-UHFFFAOYSA-N
Compound name
[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

635
References

24795
Patents

361.1314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13868 185.8
[M+Na]+ 384.12062 191.2
[M-H]- 360.12412 193.8
[M+NH4]+ 379.16522 195.8
[M+K]+ 400.09456 187.7
[M+H-H2O]+ 344.12866 175.1
[M+HCOO]- 406.12960 205.4
[M+CH3COO]- 420.14525 214.7
[M+Na-2H]- 382.10607 187.2
[M]+ 361.13085 188.2
[M]- 361.13195 188.2
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