CID 16072473

Nsc735181

Structural Information

Molecular Formula
C14H17N3O3S3
SMILES
CN1CCN(CC1)C(=S)SCN2C(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C14H17N3O3S3/c1-15-6-8-16(9-7-15)14(21)22-10-17-13(18)11-4-2-3-5-12(11)23(17,19)20/h2-5H,6-10H2,1H3
InChIKey
WISWTKJBQSFCCS-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-methylpiperazine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0432 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05048 178.1
[M+Na]+ 394.03242 187.1
[M-H]- 370.03592 180.0
[M+NH4]+ 389.07702 191.9
[M+K]+ 410.00636 180.3
[M+H-H2O]+ 354.04046 173.2
[M+HCOO]- 416.04140 178.2
[M+CH3COO]- 430.05705 186.4
[M+Na-2H]- 392.01787 176.9
[M]+ 371.04265 179.0
[M]- 371.04375 179.0
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.