CID 3045639

10-(3,4-dimethylpiperazino)-8-methylthio-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H26N2S2
SMILES
CC1CN(CCN1C)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C21H26N2S2/c1-15-14-23(11-10-22(15)2)19-12-16-6-4-5-7-20(16)25-21-9-8-17(24-3)13-18(19)21/h4-9,13,15,19H,10-12,14H2,1-3H3
InChIKey
HLAWMHTUOPWUHD-UHFFFAOYSA-N
Compound name
1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.15375 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16103 187.1
[M+Na]+ 393.14297 192.4
[M-H]- 369.14647 192.0
[M+NH4]+ 388.18757 198.9
[M+K]+ 409.11691 189.5
[M+H-H2O]+ 353.15101 179.4
[M+HCOO]- 415.15195 190.3
[M+CH3COO]- 429.16760 194.4
[M+Na-2H]- 391.12842 185.6
[M]+ 370.15320 183.5
[M]- 370.15430 183.5
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.