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
2
Annotation Hits

1
References

1685
Patents

222.0892 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 146.7
[M+Na]+ 245.078418 153.7
[M-H]- 221.081924 156.4
[M+NH4]+ 240.123023 162.2
[M+K]+ 261.052358 156.3
[M+H-H2O]+ 205.086460 141.5
[M+HCOO]- 267.087401 163.5
[M+CH3COO]- 281.103051 160.0
[M+Na-2H]- 243.063866 153.8
[M]+ 222.08865142 147.9
[M]- 222.08974858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe