CID 3078620

1-benzhydryl-4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)piperazine 2hcl hemihydrate

Structural Information

Molecular Formula
C31H29ClN2S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H29ClN2S/c32-26-15-16-30-27(22-26)28(21-25-13-7-8-14-29(25)35-30)33-17-19-34(20-18-33)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,22,28,31H,17-21H2
InChIKey
YZCDIXDREJEZKS-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.174 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18128 223.5
[M+Na]+ 519.16322 240.0
[M+NH4]+ 514.20782 233.1
[M+K]+ 535.13716 226.5
[M-H]- 495.16672 233.2
[M+Na-2H]- 517.14867 233.5
[M]+ 496.17345 229.8
[M]- 496.17455 229.8
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.