CID 71755912

4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H7BrFNO
SMILES
C1=CC(=C(C=C1Br)F)CCN=C=O
InChI
InChI=1S/C9H7BrFNO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKey
VCBICGUUADFYNQ-UHFFFAOYSA-N
Compound name
4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.9695 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.976776 140.8
[M+Na]+ 265.958718 153.3
[M-H]- 241.962224 147.4
[M+NH4]+ 261.003323 162.6
[M+K]+ 281.932658 141.8
[M+H-H2O]+ 225.966760 139.5
[M+HCOO]- 287.967701 164.7
[M+CH3COO]- 301.983351 193.2
[M+Na-2H]- 263.944166 148.7
[M]+ 242.96895142 159.9
[M]- 242.97004858 159.9
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.