CID 18432427

5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C8H4Br3NO4
SMILES
C1(=C(C(=C(C(=C1Br)N)Br)C(=O)O)Br)C(=O)O
InChI
InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKey
KGKQFJKPOZCZLD-UHFFFAOYSA-N
Compound name
5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

38
Patents

414.76904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.77632 149.3
[M+Na]+ 437.75826 156.1
[M-H]- 413.76176 152.8
[M+NH4]+ 432.80286 161.1
[M+K]+ 453.73220 139.8
[M+H-H2O]+ 397.76630 161.5
[M+HCOO]- 459.76724 157.0
[M+CH3COO]- 473.78289 225.0
[M+Na-2H]- 435.74371 150.6
[M]+ 414.76849 188.2
[M]- 414.76959 188.2
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