CID 3076852

132605-14-2

Structural Information

Molecular Formula
C19H22N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1C(CCC2)C)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2S2/c1-3-23-18(22)16-15-12(2)8-7-11-14(15)25-17(16)21-19(24)20-13-9-5-4-6-10-13/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H2,20,21,24)
InChIKey
YBRGMZYLLPQNSO-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.11227 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11955 183.2
[M+Na]+ 397.10149 191.7
[M+NH4]+ 392.14609 191.3
[M+K]+ 413.07543 183.3
[M-H]- 373.10499 187.7
[M+Na-2H]- 395.08694 187.7
[M]+ 374.11172 186.4
[M]- 374.11282 186.4
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

No patent data available for this compound.