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]+ 192.08415 145.8
[M+Na]+ 214.06609 155.1
[M-H]- 190.06959 148.4
[M+NH4]+ 209.11069 163.8
[M+K]+ 230.04003 150.3
[M+H-H2O]+ 174.07413 134.0
[M+HCOO]- 236.07507 160.1
[M+CH3COO]- 250.09072 191.0
[M+Na-2H]- 212.05154 149.0
[M]+ 191.07632 141.8
[M]- 191.07742 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.