CID 3005906

3-chloro-4'-butylthiobenzanilide

Structural Information

Molecular Formula
C17H18ClNS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H18ClNS/c1-2-3-5-13-8-10-16(11-9-13)19-17(20)14-6-4-7-15(18)12-14/h4,6-12H,2-3,5H2,1H3,(H,19,20)
InChIKey
WCKAEYKCAITZLS-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-3-chlorobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.08484 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09212 168.7
[M+Na]+ 326.07406 176.1
[M-H]- 302.07756 175.2
[M+NH4]+ 321.11866 185.0
[M+K]+ 342.04800 168.6
[M+H-H2O]+ 286.08210 162.0
[M+HCOO]- 348.08304 182.5
[M+CH3COO]- 362.09869 204.8
[M+Na-2H]- 324.05951 169.6
[M]+ 303.08429 171.9
[M]- 303.08539 171.9
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.