CID 4118225

2-amino-4,5-dibromo-3,6-dimethyl-benzoic acid

Structural Information

Molecular Formula
C9H9Br2NO2
SMILES
CC1=C(C(=C(C(=C1Br)Br)C)N)C(=O)O
InChI
InChI=1S/C9H9Br2NO2/c1-3-5(9(13)14)8(12)4(2)7(11)6(3)10/h12H2,1-2H3,(H,13,14)
InChIKey
GFWRZNKCPRDTHR-UHFFFAOYSA-N
Compound name
2-amino-4,5-dibromo-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

320.9 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.907276 146.2
[M+Na]+ 343.889218 157.5
[M-H]- 319.892724 151.9
[M+NH4]+ 338.933823 163.9
[M+K]+ 359.863158 140.9
[M+H-H2O]+ 303.897260 152.8
[M+HCOO]- 365.898201 160.9
[M+CH3COO]- 379.913851 208.8
[M+Na-2H]- 341.874666 149.4
[M]+ 320.89945142 179.1
[M]- 320.90054858 179.1
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