CID 8495

3-nitrobenzoyl chloride

Structural Information

Molecular Formula

C₇H₄ClNO₃

SMILES

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

InChI

InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H

InChIKey

NXTNASSYJUXJDV-UHFFFAOYSA-N

Compound name

3-nitrobenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 4493
Patents: 184.98798 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]+	185.99526	131.1
[M+Na]+	207.97720	145.5
[M+NH4]+	203.02180	139.8
[M+K]+	223.95114	142.0
[M-H]-	183.98070	134.2
[M+Na-2H]-	205.96265	138.3
[M]+	184.98743	134.2
[M]-	184.98853	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe