CID 515171

1-(10,10-dioxophenoxathiin-2-yl)ethanol

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2(=O)=O)O
InChI
InChI=1S/C14H12O4S/c1-9(15)10-6-7-12-14(8-10)19(16,17)13-5-3-2-4-11(13)18-12/h2-9,15H,1H3
InChIKey
CNBXNOMIYWIOAD-UHFFFAOYSA-N
Compound name
1-(10,10-dioxophenoxathiin-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

276.04562 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 154.7
[M+Na]+ 299.03484 165.0
[M-H]- 275.03834 160.1
[M+NH4]+ 294.07944 173.6
[M+K]+ 315.00878 162.2
[M+H-H2O]+ 259.04288 149.1
[M+HCOO]- 321.04382 168.5
[M+CH3COO]- 335.05947 167.4
[M+Na-2H]- 297.02029 162.1
[M]+ 276.04507 159.1
[M]- 276.04617 159.1
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