CID 4390279

2-bromo-4,6-dimethylphenyl isocyanate

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CC1=CC(=C(C(=C1)Br)N=C=O)C
InChI
InChI=1S/C9H8BrNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKey
WOURXNWXJAEYAZ-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 136.0
[M+Na]+ 247.96815 149.4
[M-H]- 223.97165 144.4
[M+NH4]+ 243.01275 158.9
[M+K]+ 263.94209 138.4
[M+H-H2O]+ 207.97619 135.9
[M+HCOO]- 269.97713 160.9
[M+CH3COO]- 283.99278 191.7
[M+Na-2H]- 245.95360 144.0
[M]+ 224.97838 156.5
[M]- 224.97948 156.5
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