CID 3038750

Brn 4007174

Structural Information

Molecular Formula
C20H24N2OS2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C
InChI
InChI=1S/C20H24N2OS2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(25(2)23)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
MXBUZSDDJXZZEQ-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.133 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14028 185.7
[M+Na]+ 395.12222 190.3
[M-H]- 371.12572 190.4
[M+NH4]+ 390.16682 196.9
[M+K]+ 411.09616 188.2
[M+H-H2O]+ 355.13026 178.2
[M+HCOO]- 417.13120 188.6
[M+CH3COO]- 431.14685 192.8
[M+Na-2H]- 393.10767 184.8
[M]+ 372.13245 181.7
[M]- 372.13355 181.7
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.