CID 3571578

1-phenyl-2-thiobiuret

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1=CC=C(C=C1)NC(=S)NC(=O)N
InChI
InChI=1S/C8H9N3OS/c9-7(12)11-8(13)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKey
JCUXEEBSEWQOTC-UHFFFAOYSA-N
Compound name
phenylcarbamothioylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

195.04663 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 140.3
[M+Na]+ 218.03585 145.8
[M-H]- 194.03935 143.4
[M+NH4]+ 213.08045 158.7
[M+K]+ 234.00979 142.6
[M+H-H2O]+ 178.04389 133.4
[M+HCOO]- 240.04483 160.5
[M+CH3COO]- 254.06048 186.3
[M+Na-2H]- 216.02130 143.6
[M]+ 195.04608 137.1
[M]- 195.04718 137.1
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

patents stripe