CID 5031676

6097-22-9

Structural Information

Molecular Formula

C₉H₆N₂O₃S

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CSC#N

InChI

InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2

InChIKey

ABKJWLHODKUEJA-UHFFFAOYSA-N

Compound name

[2-(3-nitrophenyl)-2-oxoethyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.00992 Da
Monoisotopic Mass: 2.2
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]+	223.01720	154.5
[M+Na]+	244.99914	163.3
[M-H]-	221.00264	158.2
[M+NH4]+	240.04374	170.4
[M+K]+	260.97308	156.9
[M+H-H2O]+	205.00718	145.8
[M+HCOO]-	267.00812	170.5
[M+CH3COO]-	281.02377	192.9
[M+Na-2H]-	242.98459	157.6
[M]+	222.00937	150.0
[M]-	222.01047	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe