CID 68452

2-bromo-3-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4BrNO4
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Br)C(=O)O
InChI
InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
WTDJEGSXLFHZPY-UHFFFAOYSA-N
Compound name
2-bromo-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

438
Patents

244.93237 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93965 142.1
[M+Na]+ 267.92159 145.2
[M+NH4]+ 262.96619 145.8
[M+K]+ 283.89553 149.0
[M-H]- 243.92509 142.4
[M+Na-2H]- 265.90704 144.3
[M]+ 244.93182 141.2
[M]- 244.93292 141.2
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

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