CID 54697776

S-(4-hydroxy-2-oxo-chromen-3-yl) benzenecarbothioate

Structural Information

Molecular Formula
C16H10O4S
SMILES
C1=CC=C(C=C1)C(=O)SC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C16H10O4S/c17-13-11-8-4-5-9-12(11)20-15(18)14(13)21-16(19)10-6-2-1-3-7-10/h1-9,17H
InChIKey
ZWGKPTQLEOYCGX-UHFFFAOYSA-N
Compound name
S-(4-hydroxy-2-oxochromen-3-yl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.02997 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03725 163.0
[M+Na]+ 321.01919 172.8
[M-H]- 297.02269 170.9
[M+NH4]+ 316.06379 177.8
[M+K]+ 336.99313 169.0
[M+H-H2O]+ 281.02723 155.9
[M+HCOO]- 343.02817 179.5
[M+CH3COO]- 357.04382 175.3
[M+Na-2H]- 319.00464 168.0
[M]+ 298.02942 167.4
[M]- 298.03052 167.4
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

No patent data available for this compound.