CID 5466055

Nsc673333

Structural Information

Molecular Formula
C14H15NO5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CNC(C)C(=O)O)O
InChI
InChI=1S/C14H15NO5/c1-7-5-12(17)20-13-9(7)3-4-11(16)10(13)6-15-8(2)14(18)19/h3-5,8,15-16H,6H2,1-2H3,(H,18,19)
InChIKey
PHJZJPUBGIRGCQ-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09503 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.102306 159.9
[M+Na]+ 300.084248 168.0
[M-H]- 276.087754 163.2
[M+NH4]+ 295.128853 174.3
[M+K]+ 316.058188 166.4
[M+H-H2O]+ 260.092290 153.4
[M+HCOO]- 322.093231 178.9
[M+CH3COO]- 336.108881 200.0
[M+Na-2H]- 298.069696 163.8
[M]+ 277.09448142 162.7
[M]- 277.09557858 162.7
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

No patent data available for this compound.