CID 486275

6-(4-nitrophenyl)sulfonyl-1,3-benzothiazol-2-amine

Structural Information

Molecular Formula
C13H9N3O4S2
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)N
InChI
InChI=1S/C13H9N3O4S2/c14-13-15-11-6-5-10(7-12(11)21-13)22(19,20)9-3-1-8(2-4-9)16(17)18/h1-7H,(H2,14,15)
InChIKey
WGSYXNRDYDRCEK-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)sulfonyl-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.00345 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01073 169.9
[M+Na]+ 357.99267 179.1
[M-H]- 333.99617 176.6
[M+NH4]+ 353.03727 184.0
[M+K]+ 373.96661 168.8
[M+H-H2O]+ 318.00071 167.5
[M+HCOO]- 380.00165 184.9
[M+CH3COO]- 394.01730 198.9
[M+Na-2H]- 355.97812 177.1
[M]+ 335.00290 171.2
[M]- 335.00400 171.2
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.