CID 115821

S-(4-cyanophenyl) 4-(2-methylbutoxy)thiobenzoate

Structural Information

Molecular Formula
C19H19NO2S
SMILES
CCC(C)COC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NO2S/c1-3-14(2)13-22-17-8-6-16(7-9-17)19(21)23-18-10-4-15(12-20)5-11-18/h4-11,14H,3,13H2,1-2H3
InChIKey
UZGHYWQMZZYYOH-UHFFFAOYSA-N
Compound name
S-(4-cyanophenyl) 4-(2-methylbutoxy)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.11365 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 183.4
[M+Na]+ 348.10287 192.2
[M-H]- 324.10637 189.0
[M+NH4]+ 343.14747 196.5
[M+K]+ 364.07681 186.4
[M+H-H2O]+ 308.11091 169.3
[M+HCOO]- 370.11185 196.3
[M+CH3COO]- 384.12750 217.6
[M+Na-2H]- 346.08832 182.0
[M]+ 325.11310 182.4
[M]- 325.11420 182.4
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