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]+ 197.07431 141.9
[M+Na]+ 219.05625 147.4
[M-H]- 195.05975 144.8
[M+NH4]+ 214.10085 160.6
[M+K]+ 235.03019 144.6
[M+H-H2O]+ 179.06429 135.2
[M+HCOO]- 241.06523 160.7
[M+CH3COO]- 255.08088 186.4
[M+Na-2H]- 217.04170 144.2
[M]+ 196.06648 140.7
[M]- 196.06758 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.