CID 2452234

1158409-40-5

Structural Information

Molecular Formula
C9H13NS
SMILES
CNCC1=CC=C(C=C1)SC
InChI
InChI=1S/C9H13NS/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKey
YGDVLXUWGVDHAV-UHFFFAOYSA-N
Compound name
N-methyl-1-(4-methylsulfanylphenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

167.07687 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 133.2
[M+Na]+ 190.066088 141.0
[M-H]- 166.069594 137.2
[M+NH4]+ 185.110693 154.5
[M+K]+ 206.040028 138.0
[M+H-H2O]+ 150.074130 127.4
[M+HCOO]- 212.075071 153.4
[M+CH3COO]- 226.090721 181.1
[M+Na-2H]- 188.051536 137.8
[M]+ 167.07632142 134.9
[M]- 167.07741858 134.9
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