CID 71761628

Rycal dmd

Structural Information

Molecular Formula
C18H19NO3S
SMILES
COC1=CC2=C(C=C1)SCCN(C2)CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKey
JIGDAUOKKYKRKO-UHFFFAOYSA-N
Compound name
4-[(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

72
Patents

329.10855 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 174.5
[M+Na]+ 352.09777 185.4
[M+NH4]+ 347.14237 181.7
[M+K]+ 368.07171 178.2
[M-H]- 328.10127 177.7
[M+Na-2H]- 350.08322 180.3
[M]+ 329.10800 177.4
[M]- 329.10910 177.4
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