CID 11175936

4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophene-7-carbaldehyde

Structural Information

Molecular Formula
C21H17NO3S
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)C=O
InChI
InChI=1S/C21H17NO3S/c1-14-18(22-21(25-14)15-5-3-2-4-6-15)9-11-24-19-8-7-16(13-23)20-17(19)10-12-26-20/h2-8,10,12-13H,9,11H2,1H3
InChIKey
WAOPPOQPYOBXNE-UHFFFAOYSA-N
Compound name
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

363.09293 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10021 185.6
[M+Na]+ 386.08215 197.5
[M-H]- 362.08565 197.7
[M+NH4]+ 381.12675 201.4
[M+K]+ 402.05609 192.9
[M+H-H2O]+ 346.09019 178.9
[M+HCOO]- 408.09113 206.0
[M+CH3COO]- 422.10678 198.5
[M+Na-2H]- 384.06760 185.7
[M]+ 363.09238 195.2
[M]- 363.09348 195.2
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

patents stripe