CID 3904035

3-bromo-4-methyl-5-nitrobenzoic 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

29
Patents

258.94803 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 146.2
[M+Na]+ 281.93725 149.5
[M+NH4]+ 276.98185 149.8
[M+K]+ 297.91119 153.3
[M-H]- 257.94075 146.6
[M+Na-2H]- 279.92270 148.0
[M]+ 258.94748 145.4
[M]- 258.94858 145.4
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