CID 3043081

55025-15-5

Structural Information

Molecular Formula
C19H27ClN2S
SMILES
C1CCC2C(CC1)SC3=C(N2CCN4CCCC4)C=C(C=C3)Cl
InChI
InChI=1S/C19H27ClN2S/c20-15-8-9-19-17(14-15)22(13-12-21-10-4-5-11-21)16-6-2-1-3-7-18(16)23-19/h8-9,14,16,18H,1-7,10-13H2
InChIKey
JKWRZFDMCWPZFG-UHFFFAOYSA-N
Compound name
2-chloro-11-(2-pyrrolidin-1-ylethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.15836 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.16564 183.9
[M+Na]+ 373.14758 188.4
[M-H]- 349.15108 188.5
[M+NH4]+ 368.19218 198.5
[M+K]+ 389.12152 184.8
[M+H-H2O]+ 333.15562 175.5
[M+HCOO]- 395.15656 186.7
[M+CH3COO]- 409.17221 191.4
[M+Na-2H]- 371.13303 180.6
[M]+ 350.15781 178.1
[M]- 350.15891 178.1
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.