CID 23045

Brn 1087813

Structural Information

Molecular Formula
C18H20ClN3S
SMILES
CN(C)CCNCC1=NC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H20ClN3S/c1-22(2)10-9-20-12-16-14-11-13(19)7-8-17(14)23-18-6-4-3-5-15(18)21-16/h3-8,11,20H,9-10,12H2,1-2H3
InChIKey
LGFFMPBXQOPBMN-UHFFFAOYSA-N
Compound name
N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.10666 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11394 177.9
[M+Na]+ 368.09588 185.6
[M-H]- 344.09938 183.9
[M+NH4]+ 363.14048 193.2
[M+K]+ 384.06982 184.4
[M+H-H2O]+ 328.10392 170.9
[M+HCOO]- 390.10486 190.5
[M+CH3COO]- 404.12051 188.2
[M+Na-2H]- 366.08133 182.6
[M]+ 345.10611 181.1
[M]- 345.10721 181.1
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.