CID 17362

Brn 1370449

Structural Information

Molecular Formula
C12H14O2S
SMILES
C1C2(COC(O1)C3=CC=CC=C3)CSC2
InChI
InChI=1S/C12H14O2S/c1-2-4-10(5-3-1)11-13-6-12(7-14-11)8-15-9-12/h1-5,11H,6-9H2
InChIKey
VPXKHFQWJYIDSB-UHFFFAOYSA-N
Compound name
7-phenyl-6,8-dioxa-2-thiaspiro[3.5]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07146 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07874 133.5
[M+Na]+ 245.06068 138.1
[M-H]- 221.06418 142.6
[M+NH4]+ 240.10528 145.2
[M+K]+ 261.03462 141.3
[M+H-H2O]+ 205.06872 122.2
[M+HCOO]- 267.06966 146.8
[M+CH3COO]- 281.08531 145.8
[M+Na-2H]- 243.04613 140.6
[M]+ 222.07091 140.7
[M]- 222.07201 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.