CID 2773385

502496-33-5

Structural Information

Molecular Formula
C7H5BrFNO2
SMILES
CC1=C(C=C(C=C1Br)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey
ZVDFTBJXUXQPAU-UHFFFAOYSA-N
Compound name
1-bromo-5-fluoro-2-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

232.94878 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95606 139.1
[M+Na]+ 255.93800 152.0
[M-H]- 231.94150 145.0
[M+NH4]+ 250.98260 160.4
[M+K]+ 271.91194 137.4
[M+H-H2O]+ 215.94604 142.8
[M+HCOO]- 277.94698 161.8
[M+CH3COO]- 291.96263 183.3
[M+Na-2H]- 253.92345 147.1
[M]+ 232.94823 156.5
[M]- 232.94933 156.5
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