CID 3074219

155444-09-0

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCCC4
InChI
InChI=1S/C20H24N2O3S/c1-21-18-10-4-2-8-16(18)20(25-15-14-22-12-6-7-13-22)17-9-3-5-11-19(17)26(21,23)24/h2-5,8-11,20H,6-7,12-15H2,1H3
InChIKey
RRIWRHAEZRJVMQ-UHFFFAOYSA-N
Compound name
6-methyl-11-(2-pyrrolidin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15076 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.158036 189.7
[M+Na]+ 395.139978 197.0
[M-H]- 371.143484 196.3
[M+NH4]+ 390.184583 204.6
[M+K]+ 411.113918 194.9
[M+H-H2O]+ 355.148020 181.7
[M+HCOO]- 417.148961 201.2
[M+CH3COO]- 431.164611 198.8
[M+Na-2H]- 393.125426 190.1
[M]+ 372.15021142 189.8
[M]- 372.15130858 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.