CID 3000947

Uc05

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

337.09033 Da
Monoisotopic Mass

4.1
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

patents stripe