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 187.9
[M+Na]+ 386.08215 196.2
[M-H]- 362.08565 197.0
[M+NH4]+ 381.12675 202.8
[M+K]+ 402.05609 195.5
[M+H-H2O]+ 346.09019 181.9
[M+HCOO]- 408.09113 203.4
[M+CH3COO]- 422.10678 198.5
[M+Na-2H]- 384.06760 188.6
[M]+ 363.09238 191.6
[M]- 363.09348 191.6
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

No patent data available for this compound.