CID 14368495

1,5-dichloro-2-isocyanato-4-methoxybenzene

Structural Information

Molecular Formula
C8H5Cl2NO2
SMILES
COC1=C(C=C(C(=C1)N=C=O)Cl)Cl
InChI
InChI=1S/C8H5Cl2NO2/c1-13-8-3-7(11-4-12)5(9)2-6(8)10/h2-3H,1H3
InChIKey
PCUHBQYQBFOLNB-UHFFFAOYSA-N
Compound name
1,5-dichloro-2-isocyanato-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

216.96973 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.97701 138.6
[M+Na]+ 239.95895 150.5
[M-H]- 215.96245 143.9
[M+NH4]+ 235.00355 159.5
[M+K]+ 255.93289 146.1
[M+H-H2O]+ 199.96699 134.8
[M+HCOO]- 261.96793 157.2
[M+CH3COO]- 275.98358 189.3
[M+Na-2H]- 237.94440 144.8
[M]+ 216.96918 144.8
[M]- 216.97028 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe