CID 53212293

1284054-92-7

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₄

SMILES

CC1=CC2=C(C=C1)OC(=O)C3=C2N(N=C3)CC(=O)O

InChI

InChI=1S/C13H10N2O4/c1-7-2-3-10-8(4-7)12-9(13(18)19-10)5-14-15(12)6-11(16)17/h2-5H,6H2,1H3,(H,16,17)

InChIKey

CKXDRILNYIMEPN-UHFFFAOYSA-N

Compound name

2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.06406 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.071336	153.1
[M+Na]+	281.053278	165.7
[M-H]-	257.056784	156.9
[M+NH4]+	276.097883	169.8
[M+K]+	297.027218	162.8
[M+H-H2O]+	241.061320	146.3
[M+HCOO]-	303.062261	173.2
[M+CH3COO]-	317.077911	166.6
[M+Na-2H]-	279.038726	159.8
[M]+	258.06351142	159.3
[M]-	258.06460858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.