CID 74510

3-(ethylthio)aniline

Structural Information

Molecular Formula
C8H11NS
SMILES
CCSC1=CC=CC(=C1)N
InChI
InChI=1S/C8H11NS/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
InChIKey
DBQWEIGOXKOQAG-UHFFFAOYSA-N
Compound name
3-ethylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

153.06122 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 129.2
[M+Na]+ 176.050438 137.5
[M-H]- 152.053944 132.9
[M+NH4]+ 171.095043 150.7
[M+K]+ 192.024378 134.3
[M+H-H2O]+ 136.058480 123.7
[M+HCOO]- 198.059421 149.1
[M+CH3COO]- 212.075071 177.4
[M+Na-2H]- 174.035886 133.2
[M]+ 153.06067142 129.6
[M]- 153.06176858 129.6
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