CID 3043033

54969-09-4

Structural Information

Molecular Formula
C17H25ClN2S
SMILES
CN(C)CCN1C2CCCCCC2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H25ClN2S/c1-19(2)10-11-20-14-6-4-3-5-7-16(14)21-17-9-8-13(18)12-15(17)20/h8-9,12,14,16H,3-7,10-11H2,1-2H3
InChIKey
YQCWAHPBMKCMKV-UHFFFAOYSA-N
Compound name
2-(2-chloro-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1427 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14998 171.6
[M+Na]+ 347.13192 182.0
[M+NH4]+ 342.17652 181.1
[M+K]+ 363.10586 173.0
[M-H]- 323.13542 175.6
[M+Na-2H]- 345.11737 175.9
[M]+ 324.14215 175.0
[M]- 324.14325 175.0
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.