CID 54690911

Nsc695624

Structural Information

Molecular Formula
C17H13ClO5S
SMILES
CC1=CC(=C2C(=C1)OC(=O)C(=C2O)S(=O)(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H13ClO5S/c1-9-7-10(2)14-13(8-9)23-17(20)16(15(14)19)24(21,22)12-5-3-11(18)4-6-12/h3-8,19H,1-2H3
InChIKey
XBRMVHHPNUDZON-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonyl-4-hydroxy-5,7-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0172 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.02448 176.8
[M+Na]+ 387.00642 189.6
[M-H]- 363.00992 185.7
[M+NH4]+ 382.05102 190.6
[M+K]+ 402.98036 184.8
[M+H-H2O]+ 347.01446 171.0
[M+HCOO]- 409.01540 188.0
[M+CH3COO]- 423.03105 210.0
[M+Na-2H]- 384.99187 181.1
[M]+ 364.01665 186.0
[M]- 364.01775 186.0
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.