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]+ 326.12093 181.9
[M+Na]+ 348.10287 191.0
[M-H]- 324.10637 187.5
[M+NH4]+ 343.14747 195.1
[M+K]+ 364.07681 184.7
[M+H-H2O]+ 308.11091 167.7
[M+HCOO]- 370.11185 195.9
[M+CH3COO]- 384.12750 217.5
[M+Na-2H]- 346.08832 181.6
[M]+ 325.11310 181.5
[M]- 325.11420 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.