CID 3904035

3-bromo-4-methyl-5-nitro-benzoic acid

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
CC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
JEOLKHVBUQVYCK-UHFFFAOYSA-N
Compound name
3-bromo-4-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

258.94803 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 144.5
[M+Na]+ 281.937248 156.0
[M-H]- 257.940754 150.1
[M+NH4]+ 276.981853 163.7
[M+K]+ 297.911188 141.5
[M+H-H2O]+ 241.945290 148.5
[M+HCOO]- 303.946231 165.9
[M+CH3COO]- 317.961881 184.5
[M+Na-2H]- 279.922696 151.2
[M]+ 258.94748142 162.7
[M]- 258.94857858 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

No literature data available for this compound.

Patent stripe

patents stripe