CID 16072472

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-phenylpiperazine-1-carbodithioate

Structural Information

Molecular Formula
C19H19N3O3S3
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=S)SCN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI
InChI=1S/C19H19N3O3S3/c23-18-16-8-4-5-9-17(16)28(24,25)22(18)14-27-19(26)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKey
VWEBFHGMDSKSIS-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-phenylpiperazine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.05887 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06615 194.6
[M+Na]+ 456.04809 203.4
[M-H]- 432.05159 199.3
[M+NH4]+ 451.09269 205.7
[M+K]+ 472.02203 195.3
[M+H-H2O]+ 416.05613 188.4
[M+HCOO]- 478.05707 195.2
[M+CH3COO]- 492.07272 202.0
[M+Na-2H]- 454.03354 193.9
[M]+ 433.05832 194.8
[M]- 433.05942 194.8
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.