CID 736267

51486-13-6

Structural Information

Molecular Formula
C13H18N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC
InChI
InChI=1S/C13H18N2O2S2/c1-3-17-12(16)10-8-6-4-5-7-9(8)19-11(10)15-13(18)14-2/h3-7H2,1-2H3,(H2,14,15,18)
InChIKey
PYUUHNXQIWPYLX-UHFFFAOYSA-N
Compound name
ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

298.08096 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08824 165.8
[M+Na]+ 321.07018 170.9
[M-H]- 297.07368 169.0
[M+NH4]+ 316.11478 183.9
[M+K]+ 337.04412 166.5
[M+H-H2O]+ 281.07822 160.1
[M+HCOO]- 343.07916 176.3
[M+CH3COO]- 357.09481 203.9
[M+Na-2H]- 319.05563 164.7
[M]+ 298.08041 166.7
[M]- 298.08151 166.7
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.