CID 135491474

N-(4-butylphenyl)-5-chloro-2-hydroxy-benzenecarbothioamide

Structural Information

Molecular Formula
C17H18ClNOS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C17H18ClNOS/c1-2-3-4-12-5-8-14(9-6-12)19-17(21)15-11-13(18)7-10-16(15)20/h5-11,20H,2-4H2,1H3,(H,19,21)
InChIKey
SFFGFMNWRXEMKB-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07977 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08705 171.7
[M+Na]+ 342.06899 179.4
[M-H]- 318.07249 177.2
[M+NH4]+ 337.11359 187.0
[M+K]+ 358.04293 171.7
[M+H-H2O]+ 302.07703 165.4
[M+HCOO]- 364.07797 184.3
[M+CH3COO]- 378.09362 205.5
[M+Na-2H]- 340.05444 171.8
[M]+ 319.07922 174.9
[M]- 319.08032 174.9
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

No patent data available for this compound.