CID 6451036

191984-41-5

Structural Information

Molecular Formula
C16H16ClNO2S
SMILES
C/C=C/COC1=C(C=CC(=C1)NC(=S)C2=C(OC=C2)C)Cl
InChI
InChI=1S/C16H16ClNO2S/c1-3-4-8-20-15-10-12(5-6-14(15)17)18-16(21)13-7-9-19-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,21)/b4-3+
InChIKey
IEDKKSKWMOKLRD-ONEGZZNKSA-N
Compound name
N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.05902 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06630 175.9
[M+Na]+ 344.04824 184.9
[M-H]- 320.05174 183.9
[M+NH4]+ 339.09284 192.4
[M+K]+ 360.02218 179.4
[M+H-H2O]+ 304.05628 170.0
[M+HCOO]- 366.05722 190.6
[M+CH3COO]- 380.07287 205.5
[M+Na-2H]- 342.03369 174.9
[M]+ 321.05847 182.5
[M]- 321.05957 182.5
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.