CID 3000899

178870-34-3

Structural Information

Molecular Formula
C17H20ClNO2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCCC(C)C
InChI
InChI=1S/C17H20ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,22)
InChIKey
RACYHELXUARKEK-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbutoxy)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 180.9
[M+Na]+ 360.07955 188.7
[M-H]- 336.08305 188.7
[M+NH4]+ 355.12415 196.6
[M+K]+ 376.05349 184.1
[M+H-H2O]+ 320.08759 174.9
[M+HCOO]- 382.08853 194.0
[M+CH3COO]- 396.10418 210.8
[M+Na-2H]- 358.06500 178.4
[M]+ 337.08978 188.1
[M]- 337.09088 188.1
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.