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]+ 259.95531 145.4
[M+Na]+ 281.93725 156.0
[M-H]- 257.94075 150.7
[M+NH4]+ 276.98185 164.3
[M+K]+ 297.91119 141.5
[M+H-H2O]+ 241.94529 149.2
[M+HCOO]- 303.94623 166.8
[M+CH3COO]- 317.96188 183.4
[M+Na-2H]- 279.92270 152.6
[M]+ 258.94748 163.2
[M]- 258.94858 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