CID 3004551

Nsc658327

Structural Information

Molecular Formula
C16H16N6O4S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C16H16N6O4S2/c17-14(23)12(15(18)24)9-20-16(27)21-10-4-6-11(7-5-10)28(25,26)22-13-3-1-2-8-19-13/h1-9H,(H2,17,23)(H2,18,24)(H,19,22)(H2,20,21,27)
InChIKey
VCMZFDJLJQDEJF-UHFFFAOYSA-N
Compound name
2-[[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamothioylamino]methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06744 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07472 190.6
[M+Na]+ 443.05666 192.3
[M-H]- 419.06016 193.0
[M+NH4]+ 438.10126 196.3
[M+K]+ 459.03060 186.0
[M+H-H2O]+ 403.06470 181.0
[M+HCOO]- 465.06564 201.5
[M+CH3COO]- 479.08129 230.6
[M+Na-2H]- 441.04211 193.0
[M]+ 420.06689 186.4
[M]- 420.06799 186.4
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.