CID 3080535

Sodium 3-(3-carbamoyl-2,4,6-tribromophenyl)propionic acid

Structural Information

Molecular Formula
C10H8Br3NO3
SMILES
C1=C(C(=C(C(=C1Br)C(=O)N)Br)CCC(=O)O)Br
InChI
InChI=1S/C10H8Br3NO3/c11-5-3-6(12)8(10(14)17)9(13)4(5)1-2-7(15)16/h3H,1-2H2,(H2,14,17)(H,15,16)
InChIKey
VYMFFVBJFGDURG-UHFFFAOYSA-N
Compound name
3-(2,4,6-tribromo-3-carbamoylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

426.80542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.81270 154.3
[M+Na]+ 449.79464 160.9
[M-H]- 425.79814 158.3
[M+NH4]+ 444.83924 166.3
[M+K]+ 465.76858 144.4
[M+H-H2O]+ 409.80268 166.7
[M+HCOO]- 471.80362 162.5
[M+CH3COO]- 485.81927 227.4
[M+Na-2H]- 447.78009 155.7
[M]+ 426.80487 193.8
[M]- 426.80597 193.8
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