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]+ 401.091416 190.4
[M+Na]+ 423.073358 194.2
[M-H]- 399.076864 200.0
[M+NH4]+ 418.117963 200.5
[M+K]+ 439.047298 186.0
[M+H-H2O]+ 383.081400 185.0
[M+HCOO]- 445.082341 210.5
[M+CH3COO]- 459.097991 218.2
[M+Na-2H]- 421.058806 192.6
[M]+ 400.08359142 190.0
[M]- 400.08468858 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.