CID 510610

4-(2,5-dimethyl-1,1-dioxo-3h-1,2-benzothiazol-3-yl)phenol

Structural Information

Molecular Formula
C15H15NO3S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)N(C2C3=CC=C(C=C3)O)C
InChI
InChI=1S/C15H15NO3S/c1-10-3-8-14-13(9-10)15(16(2)20(14,18)19)11-4-6-12(17)7-5-11/h3-9,15,17H,1-2H3
InChIKey
WCPLICQYEIYOTG-UHFFFAOYSA-N
Compound name
4-(2,5-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 161.9
[M+Na]+ 312.06649 174.1
[M-H]- 288.06999 168.5
[M+NH4]+ 307.11109 181.8
[M+K]+ 328.04043 168.8
[M+H-H2O]+ 272.07453 156.3
[M+HCOO]- 334.07547 178.4
[M+CH3COO]- 348.09112 175.0
[M+Na-2H]- 310.05194 164.0
[M]+ 289.07672 166.2
[M]- 289.07782 166.2
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.