CID 1022200

An-806/41205110

Structural Information

Molecular Formula
C18H15BrN2O4S
SMILES
C1COC(O1)(CSC2=NN=C(O2)C3=CC=CC=C3O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H15BrN2O4S/c19-13-7-5-12(6-8-13)18(23-9-10-24-18)11-26-17-21-20-16(25-17)14-3-1-2-4-15(14)22/h1-8,22H,9-11H2
InChIKey
UXFQSUCKMPOLNZ-UHFFFAOYSA-N
Compound name
2-[5-[[2-(4-bromophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.9936 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00088 182.5
[M+Na]+ 456.98282 194.8
[M-H]- 432.98632 196.8
[M+NH4]+ 452.02742 195.3
[M+K]+ 472.95676 187.2
[M+H-H2O]+ 416.99086 183.7
[M+HCOO]- 478.99180 195.5
[M+CH3COO]- 493.00745 195.8
[M+Na-2H]- 454.96827 185.0
[M]+ 433.99305 206.0
[M]- 433.99415 206.0
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.