CID 200526

2218-05-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

167.07687 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 134.3
[M+Na]+ 190.066088 140.8
[M-H]- 166.069594 137.9
[M+NH4]+ 185.110693 155.1
[M+K]+ 206.040028 138.3
[M+H-H2O]+ 150.074130 128.3
[M+HCOO]- 212.075071 153.4
[M+CH3COO]- 226.090721 180.9
[M+Na-2H]- 188.051536 138.3
[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

No literature data available for this compound.

Patent stripe

patents stripe