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

6
Patents

309.11874 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.126016 179.4
[M+Na]+ 332.107958 188.8
[M-H]- 308.111464 185.1
[M+NH4]+ 327.152563 193.4
[M+K]+ 348.081898 181.9
[M+H-H2O]+ 292.116000 165.4
[M+HCOO]- 354.116941 193.2
[M+CH3COO]- 368.132591 215.1
[M+Na-2H]- 330.093406 178.9
[M]+ 309.11819142 177.7
[M]- 309.11928858 177.7
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