CID 22754

Methyl 2-chloro-5-nitrobenzoate

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

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

InChI

InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3

InChIKey

VCYWZLGOWNCJNJ-UHFFFAOYSA-N

Compound name

methyl 2-chloro-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 257
Patents: 214.99854 Da
Monoisotopic Mass: 2.4
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	138.4
[M+Na]+	237.98776	152.5
[M+NH4]+	233.03236	146.3
[M+K]+	253.96170	149.5
[M-H]-	213.99126	140.9
[M+Na-2H]-	235.97321	144.6
[M]+	214.99799	141.2
[M]-	214.99909	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe