CID 3517810

4-isocyanato-1,2-dimethoxybenzene

Structural Information

Molecular Formula
C9H9NO3
SMILES
COC1=C(C=C(C=C1)N=C=O)OC
InChI
InChI=1S/C9H9NO3/c1-12-8-4-3-7(10-6-11)5-9(8)13-2/h3-5H,1-2H3
InChIKey
NYTBFFZQIRSGLL-UHFFFAOYSA-N
Compound name
4-isocyanato-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

376
Patents

179.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.4
[M+Na]+ 202.04746 148.1
[M+NH4]+ 197.09206 143.3
[M+K]+ 218.02140 141.9
[M-H]- 178.05096 137.7
[M+Na-2H]- 200.03291 142.5
[M]+ 179.05769 137.7
[M]- 179.05879 137.7
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