CID 3069622

3-(4-methylpiperazino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin maleate hydrate

Structural Information

Molecular Formula
C25H26N2S
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)C(C4=CC=CC=C4CS3)C5=CC=CC=C5
InChI
InChI=1S/C25H26N2S/c1-26-13-15-27(16-14-26)21-11-12-23-24(17-21)28-18-20-9-5-6-10-22(20)25(23)19-7-3-2-4-8-19/h2-12,17,25H,13-16,18H2,1H3
InChIKey
BVXCCSFQDANQEN-UHFFFAOYSA-N
Compound name
1-methyl-4-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.18167 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18895 196.9
[M+Na]+ 409.17089 201.8
[M-H]- 385.17439 204.8
[M+NH4]+ 404.21549 207.1
[M+K]+ 425.14483 197.8
[M+H-H2O]+ 369.17893 187.2
[M+HCOO]- 431.17987 205.1
[M+CH3COO]- 445.19552 204.0
[M+Na-2H]- 407.15634 197.4
[M]+ 386.18112 190.6
[M]- 386.18222 190.6
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.