CID 3078616

121943-08-6

Structural Information

Molecular Formula
C31H30N2S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2S/c1-3-11-24(12-4-1)31(25-13-5-2-6-14-25)33-21-19-32(20-22-33)28-23-26-15-7-9-17-29(26)34-30-18-10-8-16-27(28)30/h1-18,28,31H,19-23H2
InChIKey
ZBIBZVREOIJCAI-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.21298 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22026 217.0
[M+Na]+ 485.20220 219.6
[M-H]- 461.20570 226.4
[M+NH4]+ 480.24680 223.1
[M+K]+ 501.17614 214.6
[M+H-H2O]+ 445.21024 206.0
[M+HCOO]- 507.21118 223.4
[M+CH3COO]- 521.22683 221.8
[M+Na-2H]- 483.18765 216.5
[M]+ 462.21243 208.9
[M]- 462.21353 208.9
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.