CID 2760241

2-nitro-4-(trifluoromethyl)benzyl bromide

Structural Information

Molecular Formula
C8H5BrF3NO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CBr
InChI
InChI=1S/C8H5BrF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2
InChIKey
XAEZZJSUMIHJQS-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
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 152.2
[M+Na]+ 305.93482 164.3
[M-H]- 281.93832 155.3
[M+NH4]+ 300.97942 171.2
[M+K]+ 321.90876 148.9
[M+H-H2O]+ 265.94286 154.2
[M+HCOO]- 327.94380 171.0
[M+CH3COO]- 341.95945 189.9
[M+Na-2H]- 303.92027 159.8
[M]+ 282.94505 166.6
[M]- 282.94615 166.6
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