CID 108565

S-acetyl-1-phenyl thiourea

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CC(=O)SC(N)NC1=CC=CC=C1
InChI
InChI=1S/C9H12N2OS/c1-7(12)13-9(10)11-8-5-3-2-4-6-8/h2-6,9,11H,10H2,1H3
InChIKey
MNFFDYUSNKRWBD-UHFFFAOYSA-N
Compound name
S-[amino(anilino)methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.06703 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.074306 141.9
[M+Na]+ 219.056248 147.4
[M-H]- 195.059754 144.8
[M+NH4]+ 214.100853 160.6
[M+K]+ 235.030188 144.6
[M+H-H2O]+ 179.064290 135.2
[M+HCOO]- 241.065231 160.7
[M+CH3COO]- 255.080881 186.4
[M+Na-2H]- 217.041696 144.2
[M]+ 196.06648142 140.7
[M]- 196.06757858 140.7
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.