CID 64146956

2580186-42-9

Structural Information

Molecular Formula
C10H11ClN2O4
SMILES
COC(=O)C(CC1=C(C=C(C=C1)Cl)[N+](=O)[O-])N
InChI
InChI=1S/C10H11ClN2O4/c1-17-10(14)8(12)4-6-2-3-7(11)5-9(6)13(15)16/h2-3,5,8H,4,12H2,1H3
InChIKey
LCJQUKSBKMHWQA-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.04074 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.048016 153.3
[M+Na]+ 281.029958 160.1
[M-H]- 257.033464 156.4
[M+NH4]+ 276.074563 169.6
[M+K]+ 297.003898 153.5
[M+H-H2O]+ 241.038000 152.7
[M+HCOO]- 303.038941 173.2
[M+CH3COO]- 317.054591 189.7
[M+Na-2H]- 279.015406 156.9
[M]+ 258.04019142 154.3
[M]- 258.04128858 154.3
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

No patent data available for this compound.