CID 3005908

3-methoxy-4'-butylthiobenzanilide

Structural Information

Molecular Formula
C18H21NOS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)OC
InChI
InChI=1S/C18H21NOS/c1-3-4-6-14-9-11-16(12-10-14)19-18(21)15-7-5-8-17(13-15)20-2/h5,7-13H,3-4,6H2,1-2H3,(H,19,21)
InChIKey
LIAYJMXYKYDABW-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-3-methoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.1344 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 170.5
[M+Na]+ 322.12362 176.6
[M-H]- 298.12712 176.9
[M+NH4]+ 317.16822 186.0
[M+K]+ 338.09756 171.1
[M+H-H2O]+ 282.13166 162.5
[M+HCOO]- 344.13260 188.8
[M+CH3COO]- 358.14825 206.2
[M+Na-2H]- 320.10907 171.5
[M]+ 299.13385 173.3
[M]- 299.13495 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.