CID 3073869

1h-pyrrole-1-ethanethiol, 2-methyl-5-phenyl-

Structural Information

Molecular Formula
C13H15NS
SMILES
CC1=CC=C(N1CCS)C2=CC=CC=C2
InChI
InChI=1S/C13H15NS/c1-11-7-8-13(14(11)9-10-15)12-5-3-2-4-6-12/h2-8,15H,9-10H2,1H3
InChIKey
AWHUAMXUUMBKMQ-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-phenylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.09251 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.099786 147.3
[M+Na]+ 240.081728 157.1
[M-H]- 216.085234 153.5
[M+NH4]+ 235.126333 167.6
[M+K]+ 256.055668 152.8
[M+H-H2O]+ 200.089770 140.6
[M+HCOO]- 262.090711 166.6
[M+CH3COO]- 276.106361 160.9
[M+Na-2H]- 238.067176 148.6
[M]+ 217.09196142 150.6
[M]- 217.09305858 150.6
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.