CID 5144812

846-22-0

Structural Information

Molecular Formula
C18H13NS2
SMILES
C1=CC=C(C=C1)N2C(=CC=C2C3=CC=CS3)C4=CC=CS4
InChI
InChI=1S/C18H13NS2/c1-2-6-14(7-3-1)19-15(17-8-4-12-20-17)10-11-16(19)18-9-5-13-21-18/h1-13H
InChIKey
KFSNVBSPRSWJEX-UHFFFAOYSA-N
Compound name
1-phenyl-2,5-dithiophen-2-ylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

307.04895 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05623 170.5
[M+Na]+ 330.03817 184.0
[M-H]- 306.04167 184.9
[M+NH4]+ 325.08277 191.2
[M+K]+ 346.01211 178.1
[M+H-H2O]+ 290.04621 165.5
[M+HCOO]- 352.04715 189.8
[M+CH3COO]- 366.06280 184.8
[M+Na-2H]- 328.02362 167.3
[M]+ 307.04840 176.1
[M]- 307.04950 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe