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 192.6
[M+Na]+ 435.03698 201.2
[M-H]- 411.04048 204.7
[M+NH4]+ 430.08158 201.9
[M+K]+ 451.01092 194.4
[M+H-H2O]+ 395.04502 190.1
[M+HCOO]- 457.04596 210.6
[M+CH3COO]- 471.06161 211.9
[M+Na-2H]- 433.02243 191.1
[M]+ 412.04721 196.8
[M]- 412.04831 196.8
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.