CID 3058767

2-(3-phenylprop-2-ynylamino)ethanethiol

Structural Information

Molecular Formula
C11H13NS
SMILES
C1=CC=C(C=C1)C#CCNCCS
InChI
InChI=1S/C11H13NS/c13-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,8-10H2
InChIKey
LBCBFBYLGQHYOH-UHFFFAOYSA-N
Compound name
2-(3-phenylprop-2-ynylamino)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.07687 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.084146 145.8
[M+Na]+ 214.066088 155.1
[M-H]- 190.069594 148.4
[M+NH4]+ 209.110693 163.8
[M+K]+ 230.040028 150.3
[M+H-H2O]+ 174.074130 134.0
[M+HCOO]- 236.075071 160.1
[M+CH3COO]- 250.090721 191.0
[M+Na-2H]- 212.051536 149.0
[M]+ 191.07632142 141.8
[M]- 191.07741858 141.8
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

No patent data available for this compound.