CID 154792760

1-bromo-2-isocyanato-4-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C8H3BrF3NO2
SMILES
C1=CC(=C(C=C1OC(F)(F)F)N=C=O)Br
InChI
InChI=1S/C8H3BrF3NO2/c9-6-2-1-5(15-8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey
HOLDGGLSSVHPQK-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanato-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.92993 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.93721 148.1
[M+Na]+ 303.91915 161.4
[M-H]- 279.92265 152.5
[M+NH4]+ 298.96375 168.3
[M+K]+ 319.89309 150.1
[M+H-H2O]+ 263.92719 145.4
[M+HCOO]- 325.92813 168.9
[M+CH3COO]- 339.94378 197.1
[M+Na-2H]- 301.90460 155.6
[M]+ 280.92938 165.2
[M]- 280.93048 165.2
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.