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

51
Patents

291.87344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.88072 137.9
[M+Na]+ 314.86266 149.4
[M-H]- 290.86616 144.1
[M+NH4]+ 309.90726 156.9
[M+K]+ 330.83660 133.9
[M+H-H2O]+ 274.87070 146.0
[M+HCOO]- 336.87164 153.1
[M+CH3COO]- 350.88729 201.3
[M+Na-2H]- 312.84811 143.7
[M]+ 291.87289 171.8
[M]- 291.87399 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