CID 26074

S-methyl n-phenylcarbamothioate

Structural Information

Molecular Formula
C8H9NOS
SMILES
CSC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C8H9NOS/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKey
PUIULWGWXRSXTC-UHFFFAOYSA-N
Compound name
S-methyl N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

167.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 133.0
[M+Na]+ 190.029698 140.3
[M-H]- 166.033204 136.9
[M+NH4]+ 185.074303 153.8
[M+K]+ 206.003638 137.9
[M+H-H2O]+ 150.037740 127.1
[M+HCOO]- 212.038681 152.9
[M+CH3COO]- 226.054331 177.6
[M+Na-2H]- 188.015146 137.5
[M]+ 167.03993142 133.8
[M]- 167.04102858 133.8
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