CID 3021443

Brn 4539875

Structural Information

Molecular Formula
C18H11N3O2S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=S)N2)C#N)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H11N3O2S/c19-11-16-15(13-7-4-8-14(9-13)21(22)23)10-17(20-18(16)24)12-5-2-1-3-6-12/h1-10H,(H,20,24)
InChIKey
NGDBCOPITJYIGP-UHFFFAOYSA-N
Compound name
4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0572 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06448 189.0
[M+Na]+ 356.04642 198.7
[M-H]- 332.04992 194.5
[M+NH4]+ 351.09102 198.4
[M+K]+ 372.02036 186.0
[M+H-H2O]+ 316.05446 177.3
[M+HCOO]- 378.05540 202.4
[M+CH3COO]- 392.07105 210.4
[M+Na-2H]- 354.03187 190.8
[M]+ 333.05665 181.1
[M]- 333.05775 181.1
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

No patent data available for this compound.