CID 16075483

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

Structural Information

Molecular Formula
C24H16ClN3O5S
SMILES
C1N(N=C(O1)C2=C(C3=C(S2)C=CC(=C3)OC4=CC=CC=C4)Cl)C(=O)CC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C24H16ClN3O5S/c25-22-18-13-17(33-16-7-2-1-3-8-16)10-11-20(18)34-23(22)24-26-27(14-32-24)21(29)12-15-6-4-5-9-19(15)28(30)31/h1-11,13H,12,14H2
InChIKey
DCBPSBLUSPOZIX-UHFFFAOYSA-N
Compound name
1-[5-(3-chloro-5-phenoxy-1-benzothiophen-2-yl)-2H-1,3,4-oxadiazol-3-yl]-2-(2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.04993 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.05721 216.0
[M+Na]+ 516.03915 223.2
[M-H]- 492.04265 229.0
[M+NH4]+ 511.08375 223.3
[M+K]+ 532.01309 214.5
[M+H-H2O]+ 476.04719 211.4
[M+HCOO]- 538.04813 228.2
[M+CH3COO]- 552.06378 226.9
[M+Na-2H]- 514.02460 216.3
[M]+ 493.04938 222.3
[M]- 493.05048 222.3
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.