CID 461516

2-(4-{[benzylphenylthioamino]sulfinyl}phenyl)benzo[d]1,3,2-dithiazolin-1-one

Structural Information

Molecular Formula
C25H20N2O2S4
SMILES
C1=CC=C(C=C1)CN(SC2=CC=CC=C2)S(=O)C3=CC=C(C=C3)N4SC5=CC=CC=C5S4=O
InChI
InChI=1S/C25H20N2O2S4/c28-32(26(19-20-9-3-1-4-10-20)30-22-11-5-2-6-12-22)23-17-15-21(16-18-23)27-31-24-13-7-8-14-25(24)33(27)29/h1-18H,19H2
InChIKey
WDLXZRRHXVBIKI-UHFFFAOYSA-N
Compound name
N-benzyl-4-(1-oxo-1lambda4,3,2-benzodithiazol-2-yl)-N-phenylsulfanylbenzenesulfinamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.04077 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.04805 212.8
[M+Na]+ 531.02999 221.0
[M-H]- 507.03349 222.5
[M+NH4]+ 526.07459 221.2
[M+K]+ 547.00393 210.7
[M+H-H2O]+ 491.03803 206.2
[M+HCOO]- 553.03897 214.9
[M+CH3COO]- 567.05462 219.3
[M+Na-2H]- 529.01544 215.2
[M]+ 508.04022 213.4
[M]- 508.04132 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.