CID 68547

Nitroscanate

Structural Information

Molecular Formula

C₁₃H₈N₂O₃S

SMILES

C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H

InChIKey

SVMGVZLUIWGYPH-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-(4-nitrophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 26
References: 2582
Patents: 272.02557 Da
Monoisotopic Mass: 5.1
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]+	273.03285	157.6
[M+Na]+	295.01479	164.7
[M-H]-	271.01829	165.9
[M+NH4]+	290.05939	173.4
[M+K]+	310.98873	156.3
[M+H-H2O]+	255.02283	153.8
[M+HCOO]-	317.02377	180.9
[M+CH3COO]-	331.03942	193.4
[M+Na-2H]-	293.00024	163.7
[M]+	272.02502	158.4
[M]-	272.02612	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe