CID 91769

Zolantidine

Structural Information

Molecular Formula
C22H27N3OS
SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)
InChIKey
KUBONGDXTUOOLM-UHFFFAOYSA-N
Compound name
N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

69
References

104
Patents

381.18747 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.19475 187.9
[M+Na]+ 404.17669 193.3
[M-H]- 380.18019 194.8
[M+NH4]+ 399.22129 199.6
[M+K]+ 420.15063 186.3
[M+H-H2O]+ 364.18473 177.7
[M+HCOO]- 426.18567 202.7
[M+CH3COO]- 440.20132 196.6
[M+Na-2H]- 402.16214 189.5
[M]+ 381.18692 188.8
[M]- 381.18802 188.8
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