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

8
Patents

320.9 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.90728 146.2
[M+Na]+ 343.88922 157.5
[M-H]- 319.89272 151.9
[M+NH4]+ 338.93382 163.9
[M+K]+ 359.86316 140.9
[M+H-H2O]+ 303.89726 152.8
[M+HCOO]- 365.89820 160.9
[M+CH3COO]- 379.91385 208.8
[M+Na-2H]- 341.87467 149.4
[M]+ 320.89945 179.1
[M]- 320.90055 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