CID 199216

3852-66-2

Structural Information

Molecular Formula
C8H11NS
SMILES
C1=CC=C(C=C1)C(CN)S
InChI
InChI=1S/C8H11NS/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
InChIKey
QNJQQAPUUXDTKM-UHFFFAOYSA-N
Compound name
2-amino-1-phenylethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

153.06122 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 130.2
[M+Na]+ 176.050438 137.2
[M-H]- 152.053944 133.6
[M+NH4]+ 171.095043 151.3
[M+K]+ 192.024378 134.5
[M+H-H2O]+ 136.058480 124.5
[M+HCOO]- 198.059421 149.1
[M+CH3COO]- 212.075071 177.1
[M+Na-2H]- 174.035886 133.7
[M]+ 153.06067142 129.5
[M]- 153.06176858 129.5
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