CID 5466064

Nsc673342

Structural Information

Molecular Formula
C13H13NO5
SMILES
CC(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C=C2)O
InChI
InChI=1S/C13H13NO5/c1-7(13(17)18)14-6-9-10(15)4-2-8-3-5-11(16)19-12(8)9/h2-5,7,14-15H,6H2,1H3,(H,17,18)
InChIKey
MUJGCPFWXPVGGO-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07938 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 155.1
[M+Na]+ 286.06860 162.8
[M-H]- 262.07210 158.2
[M+NH4]+ 281.11320 169.9
[M+K]+ 302.04254 161.3
[M+H-H2O]+ 246.07664 148.6
[M+HCOO]- 308.07758 174.6
[M+CH3COO]- 322.09323 195.6
[M+Na-2H]- 284.05405 160.3
[M]+ 263.07883 157.2
[M]- 263.07993 157.2
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.