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]+ 243.97678 140.8
[M+Na]+ 265.95872 153.3
[M-H]- 241.96222 147.4
[M+NH4]+ 261.00332 162.6
[M+K]+ 281.93266 141.8
[M+H-H2O]+ 225.96676 139.5
[M+HCOO]- 287.96770 164.7
[M+CH3COO]- 301.98335 193.2
[M+Na-2H]- 263.94417 148.7
[M]+ 242.96895 159.9
[M]- 242.97005 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.