CID 116614

S-(4-cyanophenyl) 4-pentylthiobenzoate

Structural Information

Molecular Formula
C19H19NOS
SMILES
CCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NOS/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3
InChIKey
BBGRZAVBXDNDOR-UHFFFAOYSA-N
Compound name
S-(4-cyanophenyl) 4-pentylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.11874 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12602 169.1
[M+Na]+ 332.10796 182.3
[M+NH4]+ 327.15256 174.3
[M+K]+ 348.08190 169.0
[M-H]- 308.11146 166.4
[M+Na-2H]- 330.09341 174.5
[M]+ 309.11819 170.0
[M]- 309.11929 170.0
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