CID 7015411

1-bromo-3-nitro-5-(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
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

literature stripe

Patent stripe

patents stripe