CID 24709144

1-bromo-2-isocyanato-4-methoxybenzene

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
COC1=CC(=C(C=C1)Br)N=C=O
InChI
InChI=1S/C8H6BrNO2/c1-12-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey
BFLCOJOPDHIETH-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.95819 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.965466 134.9
[M+Na]+ 249.947408 147.6
[M-H]- 225.950914 143.0
[M+NH4]+ 244.992013 157.3
[M+K]+ 265.921348 137.3
[M+H-H2O]+ 209.955450 134.4
[M+HCOO]- 271.956391 160.3
[M+CH3COO]- 285.972041 189.7
[M+Na-2H]- 247.932856 144.0
[M]+ 226.95764142 156.0
[M]- 226.95873858 156.0
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

No patent data available for this compound.