CID 12761382

82420-39-1

Structural Information

Molecular Formula
C9H9BrN2O4
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])CC(C(=O)O)N
InChI
InChI=1S/C9H9BrN2O4/c10-6-2-1-5(3-7(11)9(13)14)8(4-6)12(15)16/h1-2,4,7H,3,11H2,(H,13,14)
InChIKey
LFQUEJCLKFDEFB-UHFFFAOYSA-N
Compound name
2-amino-3-(4-bromo-2-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

287.97458 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98186 153.7
[M+Na]+ 310.96380 162.4
[M-H]- 286.96730 158.1
[M+NH4]+ 306.00840 170.6
[M+K]+ 326.93774 147.5
[M+H-H2O]+ 270.97184 156.3
[M+HCOO]- 332.97278 174.0
[M+CH3COO]- 346.98843 190.9
[M+Na-2H]- 308.94925 158.5
[M]+ 287.97403 169.3
[M]- 287.97513 169.3
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