CID 513080

Ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxo-pentoxy]benzoate

Structural Information

Molecular Formula
C21H24O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(C=C2)SC
InChI
InChI=1S/C21H24O4S/c1-3-24-21(23)17-7-11-18(12-8-17)25-15-5-4-6-20(22)16-9-13-19(26-2)14-10-16/h7-14H,3-6,15H2,1-2H3
InChIKey
VQQAGJRWZZPIDA-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.13953 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14681 189.7
[M+Na]+ 395.12875 194.7
[M-H]- 371.13225 195.6
[M+NH4]+ 390.17335 202.0
[M+K]+ 411.10269 190.4
[M+H-H2O]+ 355.13679 180.9
[M+HCOO]- 417.13773 205.7
[M+CH3COO]- 431.15338 216.2
[M+Na-2H]- 393.11420 187.9
[M]+ 372.13898 197.1
[M]- 372.14008 197.1
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.