CID 182277

Saxalin

Structural Information

Molecular Formula

C₁₆H₁₅ClO₅

SMILES

CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)Cl

InChI

InChI=1S/C16H15ClO5/c1-16(2,17)13(18)8-21-15-9-3-4-14(19)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,18H,8H2,1-2H3

InChIKey

QPHPWCUVCZXUEP-UHFFFAOYSA-N

Compound name

4-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 322.0608 Da
Monoisotopic Mass: 2.9
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]+	323.06808	169.7
[M+Na]+	345.05002	181.0
[M-H]-	321.05352	176.4
[M+NH4]+	340.09462	186.0
[M+K]+	361.02396	178.9
[M+H-H2O]+	305.05806	165.4
[M+HCOO]-	367.05900	184.4
[M+CH3COO]-	381.07465	203.2
[M+Na-2H]-	343.03547	177.2
[M]+	322.06025	180.1
[M]-	322.06135	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe