CID 2737089

175278-54-3

Structural Information

Molecular Formula

C₁₂H₈N₂O₃S

SMILES

C1=CC=NC(=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C=O

InChI

InChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H

InChIKey

DYCDKUHKWVDHJU-UHFFFAOYSA-N

Compound name

5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 260.02557 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.03285	151.5
[M+Na]+	283.01479	166.7
[M+NH4]+	278.05939	159.8
[M+K]+	298.98873	160.2
[M-H]-	259.01829	156.7
[M+Na-2H]-	281.00024	160.4
[M]+	260.02502	155.6
[M]-	260.02612	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe