CID 3041580

1-(10,11-dihydro-2-methyl-8-(methylthio)-dibenzo(b,f)thiepin-10-yl)-4-methyl-piperazin-maleat

Structural Information

Molecular Formula
C21H26N2S2
SMILES
CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)SC)C(C2)N4CCN(CC4)C
InChI
InChI=1S/C21H26N2S2/c1-15-4-6-20-16(12-15)13-19(23-10-8-22(2)9-11-23)18-14-17(24-3)5-7-21(18)25-20/h4-7,12,14,19H,8-11,13H2,1-3H3
InChIKey
JTFNACVYHQLSMH-UHFFFAOYSA-N
Compound name
1-methyl-4-(8-methyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.15375 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16103 185.9
[M+Na]+ 393.14297 198.4
[M+NH4]+ 388.18757 195.3
[M+K]+ 409.11691 186.8
[M-H]- 369.14647 191.3
[M+Na-2H]- 391.12842 191.2
[M]+ 370.15320 190.4
[M]- 370.15430 190.4
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

patents stripe