CID 37013

2014-75-7

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

45
References

1004
Patents

153.06122 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 129.4
[M+Na]+ 176.050438 136.8
[M-H]- 152.053944 132.7
[M+NH4]+ 171.095043 150.6
[M+K]+ 192.024378 133.6
[M+H-H2O]+ 136.058480 123.7
[M+HCOO]- 198.059421 149.4
[M+CH3COO]- 212.075071 176.3
[M+Na-2H]- 174.035886 134.1
[M]+ 153.06067142 129.4
[M]- 153.06176858 129.4
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