CID 22150940

1-chloro-2-isocyanato-4-methoxybenzene

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

COC1=CC(=C(C=C1)Cl)N=C=O

InChI

InChI=1S/C8H6ClNO2/c1-12-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3

InChIKey

AHGNKGVBOQBDGQ-UHFFFAOYSA-N

Compound name

1-chloro-2-isocyanato-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 183.00871 Da
Monoisotopic Mass: 3.3
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]+	184.01599	132.9
[M+Na]+	205.99793	147.1
[M+NH4]+	201.04253	141.7
[M+K]+	221.97187	139.8
[M-H]-	182.00143	135.7
[M+Na-2H]-	203.98338	140.8
[M]+	183.00816	136.0
[M]-	183.00926	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe