CID 3013174

Chembl255156

Structural Information

Molecular Formula
C14H17N3O4S2
SMILES
CC1=C(SC(=N1)NS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(C)(C)C
InChI
InChI=1S/C14H17N3O4S2/c1-9-12(14(2,3)4)22-13(15-9)16-23(20,21)11-7-5-6-10(8-11)17(18)19/h5-8H,1-4H3,(H,15,16)
InChIKey
DFVDHJMWARYDNV-UHFFFAOYSA-N
Compound name
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

355.06604 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07332 179.7
[M+Na]+ 378.05526 186.4
[M-H]- 354.05876 185.4
[M+NH4]+ 373.09986 192.4
[M+K]+ 394.02920 177.2
[M+H-H2O]+ 338.06330 177.1
[M+HCOO]- 400.06424 192.2
[M+CH3COO]- 414.07989 204.5
[M+Na-2H]- 376.04071 184.7
[M]+ 355.06549 180.9
[M]- 355.06659 180.9
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

patents stripe