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]+ 373.15804 189.7
[M+Na]+ 395.13998 197.0
[M-H]- 371.14348 196.3
[M+NH4]+ 390.18458 204.6
[M+K]+ 411.11392 194.9
[M+H-H2O]+ 355.14802 181.7
[M+HCOO]- 417.14896 201.2
[M+CH3COO]- 431.16461 198.8
[M+Na-2H]- 393.12543 190.1
[M]+ 372.15021 189.8
[M]- 372.15131 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.