CID 9578837

Nsc630988

Structural Information

Molecular Formula
C16H19N7S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NCCC1=CN=CN1)/C2=CC=CC=C2
InChI
InChI=1S/C16H19N7S3/c1-26-16(25)23-20-10-14(12-5-3-2-4-6-12)21-22-15(24)18-8-7-13-9-17-11-19-13/h2-6,9-11H,7-8H2,1H3,(H,17,19)(H,23,25)(H2,18,22,24)/b20-10+,21-14-
InChIKey
CSEDUILWRGSFNB-XAMHROORSA-N
Compound name
methyl N-[(E)-[(2E)-2-[2-(1H-imidazol-5-yl)ethylcarbamothioylhydrazinylidene]-2-phenylethylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.0864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09368 186.1
[M+Na]+ 428.07562 189.6
[M-H]- 404.07912 189.1
[M+NH4]+ 423.12022 195.4
[M+K]+ 444.04956 180.3
[M+H-H2O]+ 388.08366 176.6
[M+HCOO]- 450.08460 194.8
[M+CH3COO]- 464.10025 228.0
[M+Na-2H]- 426.06107 188.1
[M]+ 405.08585 183.4
[M]- 405.08695 183.4
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.