CID 1515655

5-bromobenzene-1,2,4-tricarboxylic acid

Structural Information

Molecular Formula
C9H5BrO6
SMILES
C1=C(C(=CC(=C1C(=O)O)Br)C(=O)O)C(=O)O
InChI
InChI=1S/C9H5BrO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKey
OXNVDGZIMMCMTP-UHFFFAOYSA-N
Compound name
5-bromobenzene-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

287.92694 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.93422 146.9
[M+Na]+ 310.91616 157.6
[M-H]- 286.91966 149.7
[M+NH4]+ 305.96076 163.8
[M+K]+ 326.89010 147.0
[M+H-H2O]+ 270.92420 146.7
[M+HCOO]- 332.92514 163.1
[M+CH3COO]- 346.94079 190.4
[M+Na-2H]- 308.90161 149.1
[M]+ 287.92639 165.1
[M]- 287.92749 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe