CID 78205

4-nitrobenzyl chloroformate

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

C1=CC(=CC=C1COC(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

InChIKey

MHSGOABISYIYKP-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2324
Patents: 214.99854 Da
Monoisotopic Mass: 2.8
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]+	216.00582	140.5
[M+Na]+	237.98776	148.5
[M-H]-	213.99126	144.3
[M+NH4]+	233.03236	159.0
[M+K]+	253.96170	142.3
[M+H-H2O]+	197.99580	140.4
[M+HCOO]-	259.99674	161.7
[M+CH3COO]-	274.01239	177.7
[M+Na-2H]-	235.97321	147.6
[M]+	214.99799	142.8
[M]-	214.99909	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe