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

426
Patents

179.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 133.1
[M+Na]+ 202.047458 142.5
[M-H]- 178.050964 138.9
[M+NH4]+ 197.092063 154.0
[M+K]+ 218.021398 141.9
[M+H-H2O]+ 162.055500 127.0
[M+HCOO]- 224.056441 161.4
[M+CH3COO]- 238.072091 184.7
[M+Na-2H]- 200.032906 140.9
[M]+ 179.05769142 137.8
[M]- 179.05878858 137.8
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