CID 12248973

3-chloro-5-nitrobenzaldehyde

Structural Information

Molecular Formula

C₇H₄ClNO₃

SMILES

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

InChI

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

InChIKey

KXGORBDLPVCCOJ-UHFFFAOYSA-N

Compound name

3-chloro-5-nitrobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 184.98798 Da
Monoisotopic Mass: 2.0
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	131.0
[M+Na]+	207.97720	146.1
[M+NH4]+	203.02180	139.8
[M+K]+	223.95114	142.0
[M-H]-	183.98070	134.3
[M+Na-2H]-	205.96265	138.3
[M]+	184.98743	134.3
[M]-	184.98853	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe