CID 66770757

2-(bromomethyl)-4-nitro-1-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H5BrF3NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CBr)C(F)(F)F
InChI
InChI=1S/C8H5BrF3NO2/c9-4-5-3-6(13(14)15)1-2-7(5)8(10,11)12/h1-3H,4H2
InChIKey
NDHBWUIBCMWLAA-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-4-nitro-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

282.9456 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.95288 155.6
[M+Na]+ 305.93482 157.4
[M+NH4]+ 300.97942 158.2
[M+K]+ 321.90876 159.5
[M-H]- 281.93832 153.0
[M+Na-2H]- 303.92027 156.7
[M]+ 282.94505 153.8
[M]- 282.94615 153.8
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