CID 3045639

61015-13-2

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]+ 371.161026 187.1
[M+Na]+ 393.142968 192.4
[M-H]- 369.146474 192.0
[M+NH4]+ 388.187573 198.9
[M+K]+ 409.116908 189.5
[M+H-H2O]+ 353.151010 179.4
[M+HCOO]- 415.151951 190.3
[M+CH3COO]- 429.167601 194.4
[M+Na-2H]- 391.128416 185.6
[M]+ 370.15320142 183.5
[M]- 370.15429858 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.