CID 718245

N-(4-methylphenyl)ethanethioamide

Structural Information

Molecular Formula
C9H11NS
SMILES
CC1=CC=C(C=C1)NC(=S)C
InChI
InChI=1S/C9H11NS/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
InChIKey
RTCFUGQNYGWPQI-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

165.06122 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 134.6
[M+Na]+ 188.05044 146.8
[M+NH4]+ 183.09504 144.3
[M+K]+ 204.02438 138.0
[M-H]- 164.05394 138.2
[M+Na-2H]- 186.03589 141.6
[M]+ 165.06067 137.9
[M]- 165.06177 137.9
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