CID 60545

N-(2-((4-methylphenyl)imino)-4-oxo-3-thiazolidinyl)-2-(4-nitrophenoxy)acetamide

Structural Information

Molecular Formula
C18H16N4O5S
SMILES
CC1=CC=C(C=C1)N=C2N(C(=O)CS2)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O5S/c1-12-2-4-13(5-3-12)19-18-21(17(24)11-28-18)20-16(23)10-27-15-8-6-14(7-9-15)22(25)26/h2-9H,10-11H2,1H3,(H,20,23)
InChIKey
QYVBABIGDKJAKL-UHFFFAOYSA-N
Compound name
N-[2-(4-methylphenyl)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

400.08414 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09142 190.4
[M+Na]+ 423.07336 194.2
[M-H]- 399.07686 200.0
[M+NH4]+ 418.11796 200.5
[M+K]+ 439.04730 186.0
[M+H-H2O]+ 383.08140 185.0
[M+HCOO]- 445.08234 210.5
[M+CH3COO]- 459.09799 218.2
[M+Na-2H]- 421.05881 192.6
[M]+ 400.08359 190.0
[M]- 400.08469 190.0
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.