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 186.0
[M+Na]+ 467.96240 201.1
[M-H]- 443.96590 200.4
[M+NH4]+ 463.00700 200.2
[M+K]+ 483.93634 191.2
[M+H-H2O]+ 427.97044 187.1
[M+HCOO]- 489.97138 202.1
[M+CH3COO]- 503.98703 200.1
[M+Na-2H]- 465.94785 182.8
[M]+ 444.97263 211.2
[M]- 444.97373 211.2
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.