CID 4430747

4-bromo-2,6-dimethylphenyl isocyanate

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=CC(=CC(=C1N=C=O)C)Br
InChI
InChI=1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKey
XGBDVSJAHTYSBK-UHFFFAOYSA-N
Compound name
5-bromo-2-isocyanato-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

224.97893 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 138.2
[M+Na]+ 247.96815 142.6
[M+NH4]+ 243.01275 143.3
[M+K]+ 263.94209 141.7
[M-H]- 223.97165 139.8
[M+Na-2H]- 245.95360 142.5
[M]+ 224.97838 138.1
[M]- 224.97948 138.1
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