CID 13770008

5-bromo-2-methyl-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
InChI
InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
DXUUJILVHXQDCV-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

504
Patents

258.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 144.5
[M+Na]+ 281.93725 156.0
[M-H]- 257.94075 150.1
[M+NH4]+ 276.98185 163.7
[M+K]+ 297.91119 141.5
[M+H-H2O]+ 241.94529 148.5
[M+HCOO]- 303.94623 165.9
[M+CH3COO]- 317.96188 184.5
[M+Na-2H]- 279.92270 151.2
[M]+ 258.94748 162.7
[M]- 258.94858 162.7
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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