CID 113403

63665-75-8

Structural Information

Molecular Formula
C21H19NO4S
SMILES
CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)N2)C4=CC(=C(C=C4)O)C)O
InChI
InChI=1S/C21H19NO4S/c1-13-11-15(7-9-18(13)23)21(16-8-10-19(24)14(2)12-16)17-5-3-4-6-20(17)27(25,26)22-21/h3-12,22-24H,1-2H3
InChIKey
KSFXYPHFWHJVGG-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2H-1,2-benzothiazol-3-yl]-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 185.7
[M+Na]+ 404.09272 200.2
[M+NH4]+ 399.13732 195.7
[M+K]+ 420.06666 189.4
[M-H]- 380.09622 190.1
[M+Na-2H]- 402.07817 195.7
[M]+ 381.10295 189.9
[M]- 381.10405 189.9
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.