CID 12404388

2-(2-bromo-4-nitrophenyl)acetic acid

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)CC(=O)O
InChI
InChI=1S/C8H6BrNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
InChIKey
SWLSHEHNEIUTLA-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

258.94803 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 145.4
[M+Na]+ 281.937248 156.0
[M-H]- 257.940754 150.7
[M+NH4]+ 276.981853 164.3
[M+K]+ 297.911188 141.5
[M+H-H2O]+ 241.945290 149.2
[M+HCOO]- 303.946231 166.8
[M+CH3COO]- 317.961881 183.4
[M+Na-2H]- 279.922696 152.6
[M]+ 258.94748142 163.2
[M]- 258.94857858 163.2
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