CID 40068

Mieshuan

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₄

SMILES

C1=CC(=CN=C1)COC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O4/c17-13(20-9-10-2-1-7-14-8-10)15-11-3-5-12(6-4-11)16(18)19/h1-8H,9H2,(H,15,17)

InChIKey

NEJBEZATSQIMQM-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl N-(4-nitrophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 558
Patents: 273.07495 Da
Monoisotopic Mass: 1.8
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]+	274.082226	157.4
[M+Na]+	296.064168	162.6
[M-H]-	272.067674	162.8
[M+NH4]+	291.108773	170.4
[M+K]+	312.038108	156.1
[M+H-H2O]+	256.072210	152.8
[M+HCOO]-	318.073151	182.4
[M+CH3COO]-	332.088801	191.7
[M+Na-2H]-	294.049616	166.0
[M]+	273.07440142	156.2
[M]-	273.07549858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe