CID 471803

Chembl355647

Structural Information

Molecular Formula
C19H12N2O5S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H12N2O5S2/c22-19-17-3-1-2-4-18(17)27-20(19)13-5-9-15(10-6-13)28(25,26)16-11-7-14(8-12-16)21(23)24/h1-12H
InChIKey
LSLNSHNKJSFFPD-UHFFFAOYSA-N
Compound name
2-[4-(4-nitrophenyl)sulfonylphenyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.01877 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.02605 194.6
[M+Na]+ 435.00799 203.8
[M-H]- 411.01149 204.8
[M+NH4]+ 430.05259 205.7
[M+K]+ 450.98193 193.0
[M+H-H2O]+ 395.01603 190.9
[M+HCOO]- 457.01697 209.0
[M+CH3COO]- 471.03262 211.2
[M+Na-2H]- 432.99344 200.9
[M]+ 412.01822 197.9
[M]- 412.01932 197.9
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.