CID 3000946

178870-17-2

Structural Information

Molecular Formula
C16H17NO2S2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)OC)OCC=C
InChI
InChI=1S/C16H17NO2S2/c1-4-8-19-14-10-12(5-6-13(14)18-3)17-16(20)15-11(2)7-9-21-15/h4-7,9-10H,1,8H2,2-3H3,(H,17,20)
InChIKey
DUOPCTSSOMLOHE-UHFFFAOYSA-N
Compound name
N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.07007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07735 173.0
[M+Na]+ 342.05929 181.1
[M-H]- 318.06279 179.8
[M+NH4]+ 337.10389 190.0
[M+K]+ 358.03323 174.9
[M+H-H2O]+ 302.06733 166.3
[M+HCOO]- 364.06827 187.3
[M+CH3COO]- 378.08392 206.8
[M+Na-2H]- 340.04474 170.4
[M]+ 319.06952 178.0
[M]- 319.07062 178.0
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.