CID 3043059

Piperazine, 1-methyl-4-(8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:2:1)

Structural Information

Molecular Formula
C22H26N2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C
InChI
InChI=1S/C22H26N2S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22/h4-9,14-16H,10-13H2,1-3H3
InChIKey
FIFSSHCOVYXDKO-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.18167 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18895 184.6
[M+Na]+ 373.17089 197.8
[M+NH4]+ 368.21549 193.8
[M+K]+ 389.14483 188.0
[M-H]- 349.17439 190.0
[M+Na-2H]- 371.15634 191.1
[M]+ 350.18112 188.8
[M]- 350.18222 188.8
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.