CID 6980

4-chloro-2-nitrophenol

Structural Information

Molecular Formula

C₆H₄ClNO₃

SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])O

InChI

InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H

InChIKey

NWSIFTLPLKCTSX-UHFFFAOYSA-N

Compound name

4-chloro-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 855
Patents: 172.98798 Da
Monoisotopic Mass: 2.5
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]+	173.99526	128.6
[M+Na]+	195.97720	137.9
[M-H]-	171.98070	131.5
[M+NH4]+	191.02180	148.5
[M+K]+	211.95114	130.9
[M+H-H2O]+	155.98524	129.4
[M+HCOO]-	217.98618	149.5
[M+CH3COO]-	232.00183	168.9
[M+Na-2H]-	193.96265	136.8
[M]+	172.98743	128.7
[M]-	172.98853	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe