CID 3003303

4-cyano-n-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide

Structural Information

Molecular Formula
C12H9N5O2S
SMILES
C1=CC(=CC=C1C#N)C(=O)NC(=S)NNC(=O)CC#N
InChI
InChI=1S/C12H9N5O2S/c13-6-5-10(18)16-17-12(20)15-11(19)9-3-1-8(7-14)2-4-9/h1-4H,5H2,(H,16,18)(H2,15,17,19,20)
InChIKey
MOTIYZUMYXTXCB-UHFFFAOYSA-N
Compound name
4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0477 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05498 186.3
[M+Na]+ 310.03692 193.1
[M-H]- 286.04042 189.5
[M+NH4]+ 305.08152 195.7
[M+K]+ 326.01086 191.1
[M+H-H2O]+ 270.04496 169.9
[M+HCOO]- 332.04590 194.8
[M+CH3COO]- 346.06155 228.6
[M+Na-2H]- 308.02237 183.9
[M]+ 287.04715 177.2
[M]- 287.04825 177.2
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.