CID 86086993

872511-32-5

Structural Information

Molecular Formula

C₉H₇Cl₂NO₃

SMILES

COC1=CC(=C(C(=C1Cl)N=C=O)Cl)OC

InChI

InChI=1S/C9H7Cl2NO3/c1-14-5-3-6(15-2)8(11)9(7(5)10)12-4-13/h3H,1-2H3

InChIKey

VJFDWELAHZSVEE-UHFFFAOYSA-N

Compound name

2,4-dichloro-3-isocyanato-1,5-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 246.9803 Da
Monoisotopic Mass: 3.9
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]+	247.98758	145.2
[M+Na]+	269.96952	157.4
[M-H]-	245.97302	150.7
[M+NH4]+	265.01412	165.1
[M+K]+	285.94346	153.4
[M+H-H2O]+	229.97756	141.2
[M+HCOO]-	291.97850	163.6
[M+CH3COO]-	305.99415	195.5
[M+Na-2H]-	267.95497	150.2
[M]+	246.97975	153.6
[M]-	246.98085	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe