CID 28942362

2-carbamothioyl-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Structural Information

Molecular Formula
C13H18N2O3S
SMILES
COC1=C(C=C(C=C1)CCNC(=O)CC(=S)N)OC
InChI
InChI=1S/C13H18N2O3S/c1-17-10-4-3-9(7-11(10)18-2)5-6-15-13(16)8-12(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKey
LCXRKNSMBVVMON-UHFFFAOYSA-N
Compound name
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10382 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11110 164.6
[M+Na]+ 305.09304 170.0
[M-H]- 281.09654 167.4
[M+NH4]+ 300.13764 180.0
[M+K]+ 321.06698 166.8
[M+H-H2O]+ 265.10108 157.2
[M+HCOO]- 327.10202 182.6
[M+CH3COO]- 341.11767 204.2
[M+Na-2H]- 303.07849 163.8
[M]+ 282.10327 167.7
[M]- 282.10437 167.7
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.