CID 3043031

54969-07-2

Structural Information

Molecular Formula
C18H27ClN2S
SMILES
CN(C)CCCN1C2CCCCCC2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H27ClN2S/c1-20(2)11-6-12-21-15-7-4-3-5-8-17(15)22-18-10-9-14(19)13-16(18)21/h9-10,13,15,17H,3-8,11-12H2,1-2H3
InChIKey
BSFLJFOMXFDFPG-UHFFFAOYSA-N
Compound name
3-(2-chloro-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15836 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16564 175.8
[M+Na]+ 361.14758 186.0
[M+NH4]+ 356.19218 185.2
[M+K]+ 377.12152 176.8
[M-H]- 337.15108 179.8
[M+Na-2H]- 359.13303 179.9
[M]+ 338.15781 179.2
[M]- 338.15891 179.2
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.