CID 58200261

1-bromo-2-isocyanato-4,5-dimethoxybenzene

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
COC1=C(C=C(C(=C1)N=C=O)Br)OC
InChI
InChI=1S/C9H8BrNO3/c1-13-8-3-6(10)7(11-5-12)4-9(8)14-2/h3-4H,1-2H3
InChIKey
VOCXTMLNZYVNJB-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-4,5-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

256.96875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.976026 141.3
[M+Na]+ 279.957968 154.3
[M-H]- 255.961474 149.6
[M+NH4]+ 275.002573 162.8
[M+K]+ 295.931908 144.3
[M+H-H2O]+ 239.966010 140.6
[M+HCOO]- 301.966951 166.6
[M+CH3COO]- 315.982601 195.6
[M+Na-2H]- 277.943416 149.3
[M]+ 256.96820142 164.5
[M]- 256.96929858 164.5
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