CID 4178425

2-isocyanato-1,4-dimethoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

329
Patents

179.05824 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe