CID 1784

131403-76-4

Structural Information

Molecular Formula
C21H17NO3S
SMILES
CC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
InChIKey
NCWRHYSPTPPIQP-UHFFFAOYSA-N
Compound name
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

363.09293 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10021 184.6
[M+Na]+ 386.08215 197.5
[M+NH4]+ 381.12675 192.7
[M+K]+ 402.05609 190.6
[M-H]- 362.08565 188.9
[M+Na-2H]- 384.06760 191.0
[M]+ 363.09238 188.4
[M]- 363.09348 188.4
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

No patent data available for this compound.