CID 54695447

Nsc619387

Structural Information

Molecular Formula
C16H11ClO6S
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)S(=O)(=O)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H11ClO6S/c1-22-10-4-7-12-13(8-10)23-16(19)15(14(12)18)24(20,21)11-5-2-9(17)3-6-11/h2-8,18H,1H3
InChIKey
LFXMPGOHPGDSCB-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonyl-4-hydroxy-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

365.9965 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00378 175.3
[M+Na]+ 388.98572 187.4
[M-H]- 364.98922 184.0
[M+NH4]+ 384.03032 188.6
[M+K]+ 404.95966 183.5
[M+H-H2O]+ 348.99376 169.3
[M+HCOO]- 410.99470 187.1
[M+CH3COO]- 425.01035 208.0
[M+Na-2H]- 386.97117 181.1
[M]+ 365.99595 185.1
[M]- 365.99705 185.1
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

No patent data available for this compound.