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]+ 334.064476 189.0
[M+Na]+ 356.046418 198.7
[M-H]- 332.049924 194.5
[M+NH4]+ 351.091023 198.4
[M+K]+ 372.020358 186.0
[M+H-H2O]+ 316.054460 177.3
[M+HCOO]- 378.055401 202.4
[M+CH3COO]- 392.071051 210.4
[M+Na-2H]- 354.031866 190.8
[M]+ 333.05665142 181.1
[M]- 333.05774858 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.