CID 3603282

4-(2,5-dimethyl-1-pyrrolyl)phenyl sulfide

Structural Information

Molecular Formula
C18H17NS
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)SC3=CC=CC=C3)C
InChI
InChI=1S/C18H17NS/c1-14-8-9-15(2)19(14)16-10-12-18(13-11-16)20-17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKey
AFROKHZQFBSHRU-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(4-phenylsulfanylphenyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1082 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11548 164.6
[M+Na]+ 302.09742 181.2
[M+NH4]+ 297.14202 175.1
[M+K]+ 318.07136 171.1
[M-H]- 278.10092 172.1
[M+Na-2H]- 300.08287 175.7
[M]+ 279.10765 170.0
[M]- 279.10875 170.0
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.