CID 1631164

301694-50-8

Structural Information

Molecular Formula
C17H12ClN3O6S2
SMILES
C1=CC=C(C(=C1)OCC(=O)NC2=NC=C(S2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H12ClN3O6S2/c18-13-3-1-2-4-14(13)27-10-15(22)20-17-19-9-16(28-17)29(25,26)12-7-5-11(6-8-12)21(23)24/h1-9H,10H2,(H,19,20,22)
InChIKey
CKCHVEAAWAJIFM-UHFFFAOYSA-N
Compound name
2-(2-chlorophenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

452.9856 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.99288 199.5
[M+Na]+ 475.97482 205.0
[M-H]- 451.97832 208.0
[M+NH4]+ 471.01942 208.0
[M+K]+ 491.94876 194.8
[M+H-H2O]+ 435.98286 196.3
[M+HCOO]- 497.98380 209.0
[M+CH3COO]- 511.99945 216.6
[M+Na-2H]- 473.96027 203.8
[M]+ 452.98505 203.3
[M]- 452.98615 203.3
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.