CID 9973510

Isocromil

Structural Information

Molecular Formula

C₁₉H₁₆O₅

SMILES

CC(C)OC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)C(=O)O

InChI

InChI=1S/C19H16O5/c1-11(2)23-16-6-4-3-5-13(16)18-10-15(20)14-9-12(19(21)22)7-8-17(14)24-18/h3-11H,1-2H3,(H,21,22)

InChIKey

YLQMFQKRHQCFBI-UHFFFAOYSA-N

Compound name

4-oxo-2-(2-propan-2-yloxyphenyl)chromene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 324.09976 Da
Monoisotopic Mass: 3.5
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]+	325.107036	172.5
[M+Na]+	347.088978	181.0
[M-H]-	323.092484	180.1
[M+NH4]+	342.133583	185.5
[M+K]+	363.062918	178.8
[M+H-H2O]+	307.097020	164.3
[M+HCOO]-	369.097961	191.7
[M+CH3COO]-	383.113611	208.1
[M+Na-2H]-	345.074426	176.2
[M]+	324.09921142	176.9
[M]-	324.10030858	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe