CID 5150735

3-phenylpropanethioamide

Structural Information

Molecular Formula
C9H11NS
SMILES
C1=CC=C(C=C1)CCC(=S)N
InChI
InChI=1S/C9H11NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKey
LDFXFTLANQXFQF-UHFFFAOYSA-N
Compound name
3-phenylpropanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

165.06122 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.068496 133.8
[M+Na]+ 188.050438 140.7
[M-H]- 164.053944 137.0
[M+NH4]+ 183.095043 154.3
[M+K]+ 204.024378 137.1
[M+H-H2O]+ 148.058480 127.9
[M+HCOO]- 210.059421 152.5
[M+CH3COO]- 224.075071 179.3
[M+Na-2H]- 186.035886 136.8
[M]+ 165.06067142 132.8
[M]- 165.06176858 132.8
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