CID 87843

3-methoxyphenyl isocyanate

Structural Information

Molecular Formula
C8H7NO2
SMILES
COC1=CC=CC(=C1)N=C=O
InChI
InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChIKey
NPOVTGVGOBJZPY-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2652
Patents

149.04768 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 128.2
[M+Na]+ 172.03690 141.2
[M+NH4]+ 167.08150 136.8
[M+K]+ 188.01084 134.5
[M-H]- 148.04040 131.0
[M+Na-2H]- 170.02235 136.2
[M]+ 149.04713 130.7
[M]- 149.04823 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe