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 179.4
[M+Na]+ 332.10796 188.8
[M-H]- 308.11146 185.1
[M+NH4]+ 327.15256 193.4
[M+K]+ 348.08190 181.9
[M+H-H2O]+ 292.11600 165.4
[M+HCOO]- 354.11694 193.2
[M+CH3COO]- 368.13259 215.1
[M+Na-2H]- 330.09341 178.9
[M]+ 309.11819 177.7
[M]- 309.11929 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