CID 3086828

Brn 5171937

Structural Information

Molecular Formula
C17H13ClN4O5S
SMILES
C1C(=O)N(C(=NC2=CC(=CC=C2)Cl)S1)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN4O5S/c18-11-2-1-3-12(8-11)19-17-21(16(24)10-28-17)20-15(23)9-27-14-6-4-13(5-7-14)22(25)26/h1-8H,9-10H2,(H,20,23)
InChIKey
CALUBTRRFVZCCL-UHFFFAOYSA-N
Compound name
N-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0295 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03678 194.3
[M+Na]+ 443.01872 198.8
[M-H]- 419.02222 203.8
[M+NH4]+ 438.06332 204.4
[M+K]+ 458.99266 189.8
[M+H-H2O]+ 403.02676 189.9
[M+HCOO]- 465.02770 210.1
[M+CH3COO]- 479.04335 218.8
[M+Na-2H]- 441.00417 196.2
[M]+ 420.02895 195.9
[M]- 420.03005 195.9
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.