CID 21852650

2,3-dibromo-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H6Br2O2
SMILES
CC1=CC(=C(C(=C1)Br)Br)C(=O)O
InChI
InChI=1S/C8H6Br2O2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,1H3,(H,11,12)
InChIKey
JQQDDONAAILJIT-UHFFFAOYSA-N
Compound name
2,3-dibromo-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

291.87344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.880716 137.9
[M+Na]+ 314.862658 149.4
[M-H]- 290.866164 144.1
[M+NH4]+ 309.907263 156.9
[M+K]+ 330.836598 133.9
[M+H-H2O]+ 274.870700 146.0
[M+HCOO]- 336.871641 153.1
[M+CH3COO]- 350.887291 201.3
[M+Na-2H]- 312.848106 143.7
[M]+ 291.87289142 171.8
[M]- 291.87398858 171.8
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