CID 103588393

2-(3-bromo-5-nitrophenoxy)aceticacid

Structural Information

Molecular Formula
C8H6BrNO5
SMILES
C1=C(C=C(C=C1OCC(=O)O)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO5/c9-5-1-6(10(13)14)3-7(2-5)15-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
QGNVJJFIQPMLKY-UHFFFAOYSA-N
Compound name
2-(3-bromo-5-nitrophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.94293 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.95021 147.7
[M+Na]+ 297.93215 158.1
[M-H]- 273.93565 153.0
[M+NH4]+ 292.97675 165.9
[M+K]+ 313.90609 144.1
[M+H-H2O]+ 257.94019 151.2
[M+HCOO]- 319.94113 169.3
[M+CH3COO]- 333.95678 185.4
[M+Na-2H]- 295.91760 155.1
[M]+ 274.94238 166.8
[M]- 274.94348 166.8
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

No patent data available for this compound.