CID 3076846

Brn 4195591

Structural Information

Molecular Formula
C14H20N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC
InChI
InChI=1S/C14H20N2O2S2/c1-3-18-13(17)11-9-7-5-4-6-8-10(9)20-12(11)16-14(19)15-2/h3-8H2,1-2H3,(H2,15,16,19)
InChIKey
LTCSULJFSXKROF-UHFFFAOYSA-N
Compound name
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09662 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10390 173.5
[M+Na]+ 335.08584 175.3
[M-H]- 311.08934 177.5
[M+NH4]+ 330.13044 189.4
[M+K]+ 351.05978 176.0
[M+H-H2O]+ 295.09388 167.5
[M+HCOO]- 357.09482 182.9
[M+CH3COO]- 371.11047 207.1
[M+Na-2H]- 333.07129 170.7
[M]+ 312.09607 170.9
[M]- 312.09717 170.9
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.