CID 2912813

432019-45-9

Structural Information

Molecular Formula
C18H12BrN3O4S
SMILES
CC1=NN=C(S1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H12BrN3O4S/c1-9-20-21-18(27-9)22-14(10-4-6-11(19)7-5-10)13(16(24)17(22)25)15(23)12-3-2-8-26-12/h2-8,14,24H,1H3
InChIKey
WBXGRUZNBGCYCI-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

444.97318 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.98046 192.5
[M+Na]+ 467.96240 196.4
[M+NH4]+ 463.00700 194.9
[M+K]+ 483.93634 200.3
[M-H]- 443.96590 195.7
[M+Na-2H]- 465.94785 195.1
[M]+ 444.97263 193.2
[M]- 444.97373 193.2
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.