CID 3070447

86490-20-2

Structural Information

Molecular Formula
C21H23ClN2S
SMILES
C1CC2CN(CCN2C1)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C21H23ClN2S/c22-16-7-8-21-18(13-16)19(12-15-4-1-2-6-20(15)25-21)24-11-10-23-9-3-5-17(23)14-24/h1-2,4,6-8,13,17,19H,3,5,9-12,14H2
InChIKey
TVLRCILZNKOERC-UHFFFAOYSA-N
Compound name
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12704 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13432 188.0
[M+Na]+ 393.11626 195.3
[M-H]- 369.11976 194.2
[M+NH4]+ 388.16086 203.0
[M+K]+ 409.09020 190.5
[M+H-H2O]+ 353.12430 180.1
[M+HCOO]- 415.12524 191.5
[M+CH3COO]- 429.14089 196.2
[M+Na-2H]- 391.10171 186.8
[M]+ 370.12649 183.7
[M]- 370.12759 183.7
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.