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 222.4
[M+Na]+ 519.16322 227.2
[M-H]- 495.16672 231.8
[M+NH4]+ 514.20782 228.5
[M+K]+ 535.13716 221.7
[M+H-H2O]+ 479.17126 211.1
[M+HCOO]- 541.17220 224.8
[M+CH3COO]- 555.18785 227.3
[M+Na-2H]- 517.14867 221.1
[M]+ 496.17345 217.2
[M]- 496.17455 217.2
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.