CID 101152

Safroxan

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC1COCOC1C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C12H14O4/c1-8-5-13-6-16-12(8)9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12H,5-7H2,1H3

InChIKey

VSBPRBXTUAKKSY-UHFFFAOYSA-N

Compound name

5-(5-methyl-1,3-dioxan-4-yl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1166
Patents: 222.0892 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]+	223.09648	146.7
[M+Na]+	245.07842	153.7
[M-H]-	221.08192	156.4
[M+NH4]+	240.12302	162.2
[M+K]+	261.05236	156.3
[M+H-H2O]+	205.08646	141.5
[M+HCOO]-	267.08740	163.5
[M+CH3COO]-	281.10305	160.0
[M+Na-2H]-	243.06387	153.8
[M]+	222.08865	147.9
[M]-	222.08975	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe