CID 3085064

4-methylcoumarin-6-ylmethyliminodiacetic acid

Structural Information

Molecular Formula
C15H15NO6
SMILES
CC1=CC(=O)OC2=C1C=C(C=C2)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C15H15NO6/c1-9-4-15(21)22-12-3-2-10(5-11(9)12)6-16(7-13(17)18)8-14(19)20/h2-5H,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKey
IJHAVNKJMOPQCG-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[(4-methyl-2-oxochromen-6-yl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

305.08994 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09722 165.3
[M+Na]+ 328.07916 172.3
[M-H]- 304.08266 169.4
[M+NH4]+ 323.12376 178.7
[M+K]+ 344.05310 171.9
[M+H-H2O]+ 288.08720 158.1
[M+HCOO]- 350.08814 185.0
[M+CH3COO]- 364.10379 206.4
[M+Na-2H]- 326.06461 168.9
[M]+ 305.08939 170.0
[M]- 305.09049 170.0
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.