CID 2068523

Brn 1388834

Structural Information

Molecular Formula
C14H20N2O2S2
SMILES
CCNC(=S)NC1=C(C2=C(S1)CCCC2)C(=O)OCC
InChI
InChI=1S/C14H20N2O2S2/c1-3-15-14(19)16-12-11(13(17)18-4-2)9-7-5-6-8-10(9)20-12/h3-8H2,1-2H3,(H2,15,16,19)
InChIKey
YZSLBUCYWPLIJN-UHFFFAOYSA-N
Compound name
ethyl 2-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09662 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10390 169.9
[M+Na]+ 335.08584 174.6
[M-H]- 311.08934 172.9
[M+NH4]+ 330.13044 187.5
[M+K]+ 351.05978 170.0
[M+H-H2O]+ 295.09388 164.1
[M+HCOO]- 357.09482 180.1
[M+CH3COO]- 371.11047 206.8
[M+Na-2H]- 333.07129 168.4
[M]+ 312.09607 171.2
[M]- 312.09717 171.2
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.