CID 2735472

1-benzoyl-2-thiobiuret

Structural Information

Molecular Formula
C9H9N3O2S
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)NC(=O)N
InChI
InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKey
XZWNNLCHQSTQJP-UHFFFAOYSA-N
Compound name
N-(carbamoylcarbamothioyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

223.04155 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.048826 148.1
[M+Na]+ 246.030768 153.0
[M-H]- 222.034274 151.1
[M+NH4]+ 241.075373 165.1
[M+K]+ 262.004708 150.1
[M+H-H2O]+ 206.038810 140.9
[M+HCOO]- 268.039751 167.4
[M+CH3COO]- 282.055401 191.0
[M+Na-2H]- 244.016216 149.8
[M]+ 223.04100142 145.3
[M]- 223.04209858 145.3
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

patents stripe