CID 12842467

84212-01-1

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

30
Patents

167.07687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 133.7
[M+Na]+ 190.066088 141.5
[M-H]- 166.069594 137.1
[M+NH4]+ 185.110693 154.6
[M+K]+ 206.040028 138.0
[M+H-H2O]+ 150.074130 127.9
[M+HCOO]- 212.075071 153.3
[M+CH3COO]- 226.090721 180.4
[M+Na-2H]- 188.051536 137.2
[M]+ 167.07632142 134.4
[M]- 167.07741858 134.4
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