CID 19810847

4-chloro-3-methoxyphenylisocyanate

Structural Information

Molecular Formula
C8H6ClNO2
SMILES
COC1=C(C=CC(=C1)N=C=O)Cl
InChI
InChI=1S/C8H6ClNO2/c1-12-8-4-6(10-5-11)2-3-7(8)9/h2-4H,1H3
InChIKey
PZZGPQISZMXLMB-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanato-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

183.00871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.01599 132.3
[M+Na]+ 205.99793 143.0
[M-H]- 182.00143 138.1
[M+NH4]+ 201.04253 154.0
[M+K]+ 221.97187 140.1
[M+H-H2O]+ 166.00597 127.5
[M+HCOO]- 228.00691 156.1
[M+CH3COO]- 242.02256 183.5
[M+Na-2H]- 203.98338 140.1
[M]+ 183.00816 137.2
[M]- 183.00926 137.2
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