CID 3146573

439947-46-3

Structural Information

Molecular Formula
C19H15N3O4S
SMILES
CC1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NN=C(S3)C)O)C(=O)C4=CC=CO4
InChI
InChI=1S/C19H15N3O4S/c1-10-5-7-12(8-6-10)15-14(16(23)13-4-3-9-26-13)17(24)18(25)22(15)19-21-20-11(2)27-19/h3-9,15,24H,1-2H3
InChIKey
UCSJLIKOWGXICD-UHFFFAOYSA-N
Compound name
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

381.07834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08562 187.0
[M+Na]+ 404.06756 199.1
[M-H]- 380.07106 199.2
[M+NH4]+ 399.11216 199.4
[M+K]+ 420.04150 195.5
[M+H-H2O]+ 364.07560 180.9
[M+HCOO]- 426.07654 204.4
[M+CH3COO]- 440.09219 199.2
[M+Na-2H]- 402.05301 180.9
[M]+ 381.07779 194.5
[M]- 381.07889 194.5
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.