CID 2525970

57774-76-2

Structural Information

Molecular Formula
C9H11NS
SMILES
CCC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
InChIKey
YWXLHZFMEVVUGY-UHFFFAOYSA-N
Compound name
4-ethylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

107
Patents

165.06122 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.068496 133.4
[M+Na]+ 188.050438 141.1
[M-H]- 164.053944 136.9
[M+NH4]+ 183.095043 154.2
[M+K]+ 204.024378 137.5
[M+H-H2O]+ 148.058480 127.7
[M+HCOO]- 210.059421 152.0
[M+CH3COO]- 224.075071 180.4
[M+Na-2H]- 186.035886 135.7
[M]+ 165.06067142 132.7
[M]- 165.06176858 132.7
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