CID 309716

17742-69-7

Structural Information

Molecular Formula

C₇H₅Cl₂NO₃

SMILES

COC1=C(C=C(C=C1Cl)[N+](=O)[O-])Cl

InChI

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

InChIKey

GJYVJKPFYCKNEC-UHFFFAOYSA-N

Compound name

1,3-dichloro-2-methoxy-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 46
Patents: 220.96465 Da
Monoisotopic Mass: 3.2
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	140.0
[M+Na]+	243.95387	150.2
[M-H]-	219.95737	143.4
[M+NH4]+	238.99847	159.2
[M+K]+	259.92781	142.7
[M+H-H2O]+	203.96191	141.4
[M+HCOO]-	265.96285	156.7
[M+CH3COO]-	279.97850	180.8
[M+Na-2H]-	241.93932	146.4
[M]+	220.96410	143.7
[M]-	220.96520	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe