CID 13953795

76301-94-5

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

C1COC2=C(C1C(=O)O)C=C(C=C2)Cl

InChI

InChI=1S/C10H9ClO3/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-14-9/h1-2,5,7H,3-4H2,(H,12,13)

InChIKey

KDOXMLTXESQYSR-UHFFFAOYSA-N

Compound name

6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 212.02402 Da
Monoisotopic Mass: 2.1
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]+	213.031296	139.8
[M+Na]+	235.013238	148.4
[M-H]-	211.016744	143.7
[M+NH4]+	230.057843	158.6
[M+K]+	250.987178	145.7
[M+H-H2O]+	195.021280	135.3
[M+HCOO]-	257.022221	154.0
[M+CH3COO]-	271.037871	182.2
[M+Na-2H]-	232.998686	146.3
[M]+	212.02347142	140.7
[M]-	212.02456858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe