CID 9579465

127142-08-9

Structural Information

Molecular Formula
C16H16N6OS2
SMILES
C/C(=N\NC(=S)NNC(=S)NC(=O)C1=CC=CC=C1)/C2=CC=CC=N2
InChI
InChI=1S/C16H16N6OS2/c1-11(13-9-5-6-10-17-13)19-21-16(25)22-20-15(24)18-14(23)12-7-3-2-4-8-12/h2-10H,1H3,(H2,21,22,25)(H2,18,20,23,24)/b19-11+
InChIKey
MWPBLAZQHREMNI-YBFXNURJSA-N
Compound name
N-[[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.0827 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08998 182.1
[M+Na]+ 395.07192 184.5
[M-H]- 371.07542 187.0
[M+NH4]+ 390.11652 191.8
[M+K]+ 411.04586 178.0
[M+H-H2O]+ 355.07996 172.2
[M+HCOO]- 417.08090 196.4
[M+CH3COO]- 431.09655 223.9
[M+Na-2H]- 393.05737 185.3
[M]+ 372.08215 179.2
[M]- 372.08325 179.2
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.