CID 13522008

2551115-62-7

Structural Information

Molecular Formula
C9H13NS
SMILES
CSCC(C1=CC=CC=C1)N
InChI
InChI=1S/C9H13NS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3
InChIKey
XWLILOASTKRWJX-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1-phenylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

167.07687 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08415 134.7
[M+Na]+ 190.06609 141.3
[M-H]- 166.06959 137.8
[M+NH4]+ 185.11069 155.2
[M+K]+ 206.04003 138.3
[M+H-H2O]+ 150.07413 128.8
[M+HCOO]- 212.07507 153.2
[M+CH3COO]- 226.09072 180.2
[M+Na-2H]- 188.05154 137.7
[M]+ 167.07632 134.4
[M]- 167.07742 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

No literature data available for this compound.

Patent stripe

patents stripe