CID 113403

Phenol, 4,4'-(1,1-dioxido-1,2-benzisothiazol-3(2h)-ylidene)bis(2-methyl-

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 186.9
[M+Na]+ 404.09272 198.4
[M-H]- 380.09622 194.0
[M+NH4]+ 399.13732 203.1
[M+K]+ 420.06666 191.1
[M+H-H2O]+ 364.10076 180.4
[M+HCOO]- 426.10170 199.9
[M+CH3COO]- 440.11735 197.4
[M+Na-2H]- 402.07817 188.8
[M]+ 381.10295 189.6
[M]- 381.10405 189.6
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.