CID 24836849

N,n-dimethyl-3,4-methylenedioxythiocinnamamide

Structural Information

Molecular Formula
C12H13NO2S
SMILES
CN(C)C(=S)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H13NO2S/c1-13(2)12(16)6-4-9-3-5-10-11(7-9)15-8-14-10/h3-7H,8H2,1-2H3/b6-4+
InChIKey
LHHXEAFYCVPMNW-GQCTYLIASA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-N,N-dimethylprop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.073976 153.4
[M+Na]+ 258.055918 161.1
[M-H]- 234.059424 160.7
[M+NH4]+ 253.100523 172.6
[M+K]+ 274.029858 160.8
[M+H-H2O]+ 218.063960 148.1
[M+HCOO]- 280.064901 170.7
[M+CH3COO]- 294.080551 193.3
[M+Na-2H]- 256.041366 156.3
[M]+ 235.06615142 157.6
[M]- 235.06724858 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.