CID 11834805

91528-30-2

Structural Information

Molecular Formula
C22H27ClN2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN2S/c1-15(2)16-4-6-22-19(13-16)20(25-10-8-24(3)9-11-25)14-17-12-18(23)5-7-21(17)26-22/h4-7,12-13,15,20H,8-11,14H2,1-3H3
InChIKey
RSDRRIUOEDMMLC-UHFFFAOYSA-N
Compound name
1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.15836 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16564 190.5
[M+Na]+ 409.14758 196.9
[M-H]- 385.15108 195.8
[M+NH4]+ 404.19218 202.5
[M+K]+ 425.12152 193.8
[M+H-H2O]+ 369.15562 182.1
[M+HCOO]- 431.15656 193.2
[M+CH3COO]- 445.17221 198.2
[M+Na-2H]- 407.13303 188.8
[M]+ 386.15781 187.8
[M]- 386.15891 187.8
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.