CID 12842467

(4-(ethylthio)phenyl)methanamine

Structural Information

Molecular Formula
C9H13NS
SMILES
CCSC1=CC=C(C=C1)CN
InChI
InChI=1S/C9H13NS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3
InChIKey
UBUPKYLDQOUBFF-UHFFFAOYSA-N
Compound name
(4-ethylsulfanylphenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

167.07687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08415 134.4
[M+Na]+ 190.06609 146.6
[M+NH4]+ 185.11069 144.3
[M+K]+ 206.04003 137.3
[M-H]- 166.06959 138.2
[M+Na-2H]- 188.05154 141.3
[M]+ 167.07632 137.7
[M]- 167.07742 137.7
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