CID 3000936

178870-55-8

Structural Information

Molecular Formula
C17H20ClNO2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCC(C)(C)C
InChI
InChI=1S/C17H20ClNO2S/c1-11-13(7-8-20-11)16(22)19-12-5-6-14(18)15(9-12)21-10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)
InChIKey
CCAIDGVYLWQFSQ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

337.09033 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09761 181.1
[M+Na]+ 360.07955 189.7
[M-H]- 336.08305 189.3
[M+NH4]+ 355.12415 197.2
[M+K]+ 376.05349 185.2
[M+H-H2O]+ 320.08759 175.6
[M+HCOO]- 382.08853 193.9
[M+CH3COO]- 396.10418 209.7
[M+Na-2H]- 358.06500 180.7
[M]+ 337.08978 188.4
[M]- 337.09088 188.4
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.