CID 4426496

4-bromo-2-ethylphenyl isocyanate

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CCC1=C(C=CC(=C1)Br)N=C=O
InChI
InChI=1S/C9H8BrNO/c1-2-7-5-8(10)3-4-9(7)11-6-12/h3-5H,2H2,1H3
InChIKey
FLIAQDYICDWTPW-UHFFFAOYSA-N
Compound name
4-bromo-2-ethyl-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

224.97893 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 136.8
[M+Na]+ 247.96815 149.3
[M-H]- 223.97165 144.8
[M+NH4]+ 243.01275 159.4
[M+K]+ 263.94209 138.3
[M+H-H2O]+ 207.97619 136.5
[M+HCOO]- 269.97713 161.7
[M+CH3COO]- 283.99278 190.6
[M+Na-2H]- 245.95360 145.4
[M]+ 224.97838 157.0
[M]- 224.97948 157.0
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

patents stripe