CID 16072463

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

Structural Information

Molecular Formula
C21H22N2O3S3
SMILES
C1CN(CCC1CC2=CC=CC=C2)C(=S)SCN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI
InChI=1S/C21H22N2O3S3/c24-20-18-8-4-5-9-19(18)29(25,26)23(20)15-28-21(27)22-12-10-17(11-13-22)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKey
QTYPZUHBHSJXRA-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-benzylpiperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.07925 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08653 199.6
[M+Na]+ 469.06847 207.3
[M-H]- 445.07197 205.1
[M+NH4]+ 464.11307 211.4
[M+K]+ 485.04241 199.0
[M+H-H2O]+ 429.07651 193.4
[M+HCOO]- 491.07745 200.6
[M+CH3COO]- 505.09310 206.7
[M+Na-2H]- 467.05392 198.2
[M]+ 446.07870 200.0
[M]- 446.07980 200.0
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.