CID 487302

5-nitro-8-(1,3-thiazolin-2-ylsulfonyl)quinoline

Structural Information

Molecular Formula
C12H9N3O4S2
SMILES
C1=CC2=C(C=CC(=C2N=C1)S(=O)(=O)C3NC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4S2/c16-15(17)9-3-4-10(11-8(9)2-1-5-13-11)21(18,19)12-14-6-7-20-12/h1-7,12,14H
InChIKey
HPCJZBYSLMZTLJ-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfonyl-2,3-dihydro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.00345 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.01073 166.4
[M+Na]+ 345.99267 174.1
[M-H]- 321.99617 170.3
[M+NH4]+ 341.03727 179.4
[M+K]+ 361.96661 164.1
[M+H-H2O]+ 306.00071 164.4
[M+HCOO]- 368.00165 176.4
[M+CH3COO]- 382.01730 191.5
[M+Na-2H]- 343.97812 172.9
[M]+ 323.00290 164.8
[M]- 323.00400 164.8
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.