CID 9572027

Nsc691414

Structural Information

Molecular Formula
C17H19N3O2S3
SMILES
C/C(=N\NC(=S)SC)/C1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2
InChI
InChI=1S/C17H19N3O2S3/c1-13(18-19-17(23)24-3)14-9-11-16(12-10-14)25(21,22)20(2)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,19,23)/b18-13+
InChIKey
XMMVECJQUUJIMV-QGOAFFKASA-N
Compound name
methyl N-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.06393 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07121 190.4
[M+Na]+ 416.05315 194.7
[M-H]- 392.05665 196.8
[M+NH4]+ 411.09775 201.5
[M+K]+ 432.02709 187.2
[M+H-H2O]+ 376.06119 181.1
[M+HCOO]- 438.06213 198.4
[M+CH3COO]- 452.07778 225.8
[M+Na-2H]- 414.03860 192.2
[M]+ 393.06338 191.5
[M]- 393.06448 191.5
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.