CID 3055935

Vufb-10113

Structural Information

Molecular Formula
C21H24N2OS2
SMILES
CN1CCN(CC1)C(=O)CSC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C21H24N2OS2/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21/h2-9,21H,10-15H2,1H3
InChIKey
DWDFNDABBIHSQF-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.133 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14028 189.2
[M+Na]+ 407.12222 192.8
[M-H]- 383.12572 193.5
[M+NH4]+ 402.16682 199.8
[M+K]+ 423.09616 190.4
[M+H-H2O]+ 367.13026 181.5
[M+HCOO]- 429.13120 192.0
[M+CH3COO]- 443.14685 195.7
[M+Na-2H]- 405.10767 188.5
[M]+ 384.13245 185.0
[M]- 384.13355 185.0
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.