CID 57349184

352232-17-8

Structural Information

Molecular Formula
C19H20ClN3S
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=C(C=CC=C42)CCCl
InChI
InChI=1S/C19H20ClN3S/c20-9-8-14-4-3-5-15-18(14)24-17-7-2-1-6-16(17)22-19(15)23-12-10-21-11-13-23/h1-7,21H,8-13H2
InChIKey
YSVBCFWNSRGGQI-UHFFFAOYSA-N
Compound name
10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10666 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11394 181.3
[M+Na]+ 380.09588 188.7
[M-H]- 356.09938 184.2
[M+NH4]+ 375.14048 192.3
[M+K]+ 396.06982 184.4
[M+H-H2O]+ 340.10392 171.9
[M+HCOO]- 402.10486 184.9
[M+CH3COO]- 416.12051 189.0
[M+Na-2H]- 378.08133 183.9
[M]+ 357.10611 177.5
[M]- 357.10721 177.5
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.