CID 123477

4-chloro-3-nitrobenzoyl chloride

Structural Information

Molecular Formula

C₇H₃Cl₂NO₃

SMILES

C1=CC(=C(C=C1C(=O)Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H

InChIKey

IWLGXPWQZDOMSB-UHFFFAOYSA-N

Compound name

4-chloro-3-nitrobenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 625
Patents: 218.949 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]+	219.95628	138.7
[M+Na]+	241.93822	148.0
[M-H]-	217.94172	141.9
[M+NH4]+	236.98282	157.5
[M+K]+	257.91216	140.3
[M+H-H2O]+	201.94626	140.1
[M+HCOO]-	263.94720	154.7
[M+CH3COO]-	277.96285	179.3
[M+Na-2H]-	239.92367	144.6
[M]+	218.94845	140.8
[M]-	218.94955	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe