CID 12819896

2-methyl-6-nitrobenzoyl chloride

Structural Information

Molecular Formula

C₈H₆ClNO₃

SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)Cl

InChI

InChI=1S/C8H6ClNO3/c1-5-3-2-4-6(10(12)13)7(5)8(9)11/h2-4H,1H3

InChIKey

ZMAJSTDJAIVHGZ-UHFFFAOYSA-N

Compound name

2-methyl-6-nitrobenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 199.00362 Da
Monoisotopic Mass: 1.7
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]+	200.01090	135.5
[M+Na]+	221.99284	150.1
[M+NH4]+	217.03744	144.0
[M+K]+	237.96678	146.5
[M-H]-	197.99634	138.6
[M+Na-2H]-	219.97829	142.1
[M]+	199.00307	138.6
[M]-	199.00417	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe