CID 170222

39549-27-4

Structural Information

Molecular Formula

C₇H₅Cl₂NO₃

SMILES

CC1=C(C=C(C(=C1Cl)O)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3

InChIKey

VMBRJHMTAZXHES-UHFFFAOYSA-N

Compound name

2,4-dichloro-3-methyl-6-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 220.96465 Da
Monoisotopic Mass: 3.6
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]+	221.97193	139.1
[M+Na]+	243.95387	149.8
[M-H]-	219.95737	141.6
[M+NH4]+	238.99847	158.0
[M+K]+	259.92781	141.4
[M+H-H2O]+	203.96191	141.2
[M+HCOO]-	265.96285	154.5
[M+CH3COO]-	279.97850	179.1
[M+Na-2H]-	241.93932	144.5
[M]+	220.96410	141.4
[M]-	220.96520	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe