CID 3133173

3-[(2-carboxyethyl)(2-methoxy-5-nitrophenyl)amino]propanoic acid

Structural Information

Molecular Formula
C13H16N2O7
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])N(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C13H16N2O7/c1-22-11-3-2-9(15(20)21)8-10(11)14(6-4-12(16)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKey
PHDUVBHYIAHNKJ-UHFFFAOYSA-N
Compound name
3-[N-(2-carboxyethyl)-2-methoxy-5-nitroanilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

312.09576 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10304 165.9
[M+Na]+ 335.08498 169.7
[M-H]- 311.08848 167.8
[M+NH4]+ 330.12958 178.0
[M+K]+ 351.05892 165.5
[M+H-H2O]+ 295.09302 163.1
[M+HCOO]- 357.09396 188.1
[M+CH3COO]- 371.10961 200.1
[M+Na-2H]- 333.07043 168.7
[M]+ 312.09521 167.7
[M]- 312.09631 167.7
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