CID 16075475

1,3,4-oxadiazole, 3-[(3-bromophenyl)acetyl]-5-(3-chloro-5-phenoxybenzo[b]thien-2-yl)-2,3-dihydro-

Structural Information

Molecular Formula
C24H16BrClN2O3S
SMILES
C1N(N=C(O1)C2=C(C3=C(S2)C=CC(=C3)OC4=CC=CC=C4)Cl)C(=O)CC5=CC(=CC=C5)Br
InChI
InChI=1S/C24H16BrClN2O3S/c25-16-6-4-5-15(11-16)12-21(29)28-14-30-24(27-28)23-22(26)19-13-18(9-10-20(19)32-23)31-17-7-2-1-3-8-17/h1-11,13H,12,14H2
InChIKey
RKAMINIUKJCYMB-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.97534 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.98262 209.9
[M+Na]+ 548.96456 224.2
[M-H]- 524.96806 225.5
[M+NH4]+ 544.00916 222.4
[M+K]+ 564.93850 212.5
[M+H-H2O]+ 508.97260 209.7
[M+HCOO]- 570.97354 220.5
[M+CH3COO]- 584.98919 222.2
[M+Na-2H]- 546.95001 209.1
[M]+ 525.97479 236.8
[M]- 525.97589 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.