CID 380634

Nsc666309

Structural Information

Molecular Formula
C22H15N3S2
SMILES
C1=CC=NC(=C1)C2=C(NC(=C2C3=CC=CC=N3)C4=CC=CS4)C5=CC=CS5
InChI
InChI=1S/C22H15N3S2/c1-3-11-23-15(7-1)19-20(16-8-2-4-12-24-16)22(18-10-6-14-27-18)25-21(19)17-9-5-13-26-17/h1-14,25H
InChIKey
AARQLDYBNOOQDG-UHFFFAOYSA-N
Compound name
2-(4-pyridin-2-yl-2,5-dithiophen-2-yl-1H-pyrrol-3-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.07074 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07802 186.0
[M+Na]+ 408.05996 199.6
[M-H]- 384.06346 199.9
[M+NH4]+ 403.10456 200.2
[M+K]+ 424.03390 191.3
[M+H-H2O]+ 368.06800 179.7
[M+HCOO]- 430.06894 201.8
[M+CH3COO]- 444.08459 198.0
[M+Na-2H]- 406.04541 181.9
[M]+ 385.07019 190.0
[M]- 385.07129 190.0
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.