CID 3146575

371117-78-1

Structural Information

Molecular Formula
C18H12N4O6S
SMILES
CC1=NN=C(S1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O6S/c1-9-19-20-18(29-9)21-14(10-4-6-11(7-5-10)22(26)27)13(16(24)17(21)25)15(23)12-3-2-8-28-12/h2-8,14,24H,1H3
InChIKey
FIKNMRWGUMMGNI-UHFFFAOYSA-N
Compound name
3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

412.04776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05504 189.4
[M+Na]+ 435.03698 201.9
[M+NH4]+ 430.08158 193.8
[M+K]+ 451.01092 204.7
[M-H]- 411.04048 195.1
[M+Na-2H]- 433.02243 195.0
[M]+ 412.04721 192.8
[M]- 412.04831 192.8
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.