CID 513091

4-[5-(4-methylsulfanylphenyl)-5-oxo-pentoxy]benzonitrile

Structural Information

Molecular Formula
C19H19NO2S
SMILES
CSC1=CC=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NO2S/c1-23-18-11-7-16(8-12-18)19(21)4-2-3-13-22-17-9-5-15(14-20)6-10-17/h5-12H,2-4,13H2,1H3
InChIKey
UYTRPYGUKQAKSI-UHFFFAOYSA-N
Compound name
4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.120926 181.9
[M+Na]+ 348.102868 191.0
[M-H]- 324.106374 187.5
[M+NH4]+ 343.147473 195.1
[M+K]+ 364.076808 184.7
[M+H-H2O]+ 308.110910 167.7
[M+HCOO]- 370.111851 195.9
[M+CH3COO]- 384.127501 217.5
[M+Na-2H]- 346.088316 181.6
[M]+ 325.11310142 181.5
[M]- 325.11419858 181.5
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.