CID 11245596

841202-16-2

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)
InChIKey
BUZBVOKDNAZIIM-UHFFFAOYSA-N
Compound name
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

56
Patents

368.11948 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 184.5
[M+Na]+ 391.10870 191.4
[M-H]- 367.11220 191.1
[M+NH4]+ 386.15330 196.3
[M+K]+ 407.08264 185.5
[M+H-H2O]+ 351.11674 175.6
[M+HCOO]- 413.11768 196.8
[M+CH3COO]- 427.13333 193.7
[M+Na-2H]- 389.09415 184.3
[M]+ 368.11893 185.6
[M]- 368.12003 185.6
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