CID 497692

N-(5-nitrothiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonamide

Structural Information

Molecular Formula
C11H6N6O4S3
SMILES
C1=CC=C2C(=C1)N3C(=NN=C3S(=O)(=O)NC4=NC=C(S4)[N+](=O)[O-])S2
InChI
InChI=1S/C11H6N6O4S3/c18-17(19)8-5-12-9(23-8)15-24(20,21)11-14-13-10-16(11)6-3-1-2-4-7(6)22-10/h1-5H,(H,12,15)
InChIKey
DYYFVSWDQWLEPU-UHFFFAOYSA-N
Compound name
N-(5-nitro-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.96127 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.96855 180.1
[M+Na]+ 404.95049 192.8
[M-H]- 380.95399 186.5
[M+NH4]+ 399.99509 194.0
[M+K]+ 420.92443 183.8
[M+H-H2O]+ 364.95853 180.8
[M+HCOO]- 426.95947 191.0
[M+CH3COO]- 440.97512 205.3
[M+Na-2H]- 402.93594 188.2
[M]+ 381.96072 184.9
[M]- 381.96182 184.9
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.