CID 22004695

2-amino-3-(3,5-dinitrophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9N3O6
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(C(=O)O)N
InChI
InChI=1S/C9H9N3O6/c10-8(9(13)14)3-5-1-6(11(15)16)4-7(2-5)12(17)18/h1-2,4,8H,3,10H2,(H,13,14)
InChIKey
MZGKUMDXWQMVMJ-UHFFFAOYSA-N
Compound name
2-amino-3-(3,5-dinitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

255.04913 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05641 150.1
[M+Na]+ 278.03835 154.4
[M-H]- 254.04185 151.9
[M+NH4]+ 273.08295 163.1
[M+K]+ 294.01229 145.1
[M+H-H2O]+ 238.04639 152.4
[M+HCOO]- 300.04733 173.4
[M+CH3COO]- 314.06298 182.9
[M+Na-2H]- 276.02380 155.8
[M]+ 255.04858 145.0
[M]- 255.04968 145.0
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