CID 5466061

Nsc673339

Structural Information

Molecular Formula
C19H17NO5
SMILES
CC(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C19H17NO5/c1-11(19(23)24)20-10-15-16(21)8-7-13-14(9-17(22)25-18(13)15)12-5-3-2-4-6-12/h2-9,11,20-21H,10H2,1H3,(H,23,24)
InChIKey
AWEFXECHEHYAIJ-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1107 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11798 177.2
[M+Na]+ 362.09992 184.3
[M-H]- 338.10342 183.3
[M+NH4]+ 357.14452 188.5
[M+K]+ 378.07386 181.4
[M+H-H2O]+ 322.10796 168.9
[M+HCOO]- 384.10890 195.9
[M+CH3COO]- 398.12455 211.2
[M+Na-2H]- 360.08537 181.0
[M]+ 339.11015 179.1
[M]- 339.11125 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.