CID 3003302

N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide

Structural Information

Molecular Formula
C11H10N4O2S
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)CC#N
InChI
InChI=1S/C11H10N4O2S/c12-7-6-9(16)14-15-11(18)13-10(17)8-4-2-1-3-5-8/h1-5H,6H2,(H,14,16)(H2,13,15,17,18)
InChIKey
YGTAFPIGEMFMJP-UHFFFAOYSA-N
Compound name
N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.05246 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05974 169.2
[M+Na]+ 285.04168 175.2
[M-H]- 261.04518 172.0
[M+NH4]+ 280.08628 183.0
[M+K]+ 301.01562 172.5
[M+H-H2O]+ 245.04972 155.0
[M+HCOO]- 307.05066 184.5
[M+CH3COO]- 321.06631 208.7
[M+Na-2H]- 283.02713 169.9
[M]+ 262.05191 162.6
[M]- 262.05301 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.