CID 66545383

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

Structural Information

Molecular Formula
C7H3BrF3NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)C(F)(F)F
InChI
InChI=1S/C7H3BrF3NO2/c8-6-3-4(12(13)14)1-2-5(6)7(9,10)11/h1-3H
InChIKey
WPUMBZRKLJGMIJ-UHFFFAOYSA-N
Compound name
2-bromo-4-nitro-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

268.92993 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.93721 147.2
[M+Na]+ 291.91915 159.7
[M-H]- 267.92265 150.5
[M+NH4]+ 286.96375 166.8
[M+K]+ 307.89309 144.7
[M+H-H2O]+ 251.92719 149.4
[M+HCOO]- 313.92813 166.4
[M+CH3COO]- 327.94378 187.0
[M+Na-2H]- 289.90460 155.4
[M]+ 268.92938 161.3
[M]- 268.93048 161.3
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