CID 362427

4-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1(CCOC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C11H12O3/c1-11(10(12)13)6-7-14-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,12,13)

InChIKey

KHAVLDCFXFKBLD-UHFFFAOYSA-N

Compound name

4-methyl-2,3-dihydrochromene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 192.07864 Da
Monoisotopic Mass: 1.9
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]+	193.085916	139.0
[M+Na]+	215.067858	146.5
[M-H]-	191.071364	142.9
[M+NH4]+	210.112463	159.5
[M+K]+	231.041798	145.6
[M+H-H2O]+	175.075900	133.9
[M+HCOO]-	237.076841	157.4
[M+CH3COO]-	251.092491	179.7
[M+Na-2H]-	213.053306	147.2
[M]+	192.07809142	138.1
[M]-	192.07918858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe