CID 3073871

2,5-diphenyl n-ethanethiol pyrrole

Structural Information

Molecular Formula
C18H17NS
SMILES
C1=CC=C(C=C1)C2=CC=C(N2CCS)C3=CC=CC=C3
InChI
InChI=1S/C18H17NS/c20-14-13-19-17(15-7-3-1-4-8-15)11-12-18(19)16-9-5-2-6-10-16/h1-12,20H,13-14H2
InChIKey
WXNQFSBDSXBSOV-UHFFFAOYSA-N
Compound name
2-(2,5-diphenylpyrrol-1-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1082 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11548 164.2
[M+Na]+ 302.09742 173.4
[M-H]- 278.10092 173.3
[M+NH4]+ 297.14202 181.5
[M+K]+ 318.07136 167.1
[M+H-H2O]+ 262.10546 156.1
[M+HCOO]- 324.10640 183.5
[M+CH3COO]- 338.12205 176.7
[M+Na-2H]- 300.08287 165.4
[M]+ 279.10765 166.7
[M]- 279.10875 166.7
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.