CID 3076851

132605-12-0

Structural Information

Molecular Formula
C15H22N2O2S2
SMILES
CCNC(=S)NC1=C(C2=C(S1)CCCCC2)C(=O)OCC
InChI
InChI=1S/C15H22N2O2S2/c1-3-16-15(20)17-13-12(14(18)19-4-2)10-8-6-5-7-9-11(10)21-13/h3-9H2,1-2H3,(H2,16,17,20)
InChIKey
BLVSRELBIOTKTC-UHFFFAOYSA-N
Compound name
ethyl 2-(ethylcarbamothioylamino)-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

326.11227 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11955 173.6
[M+Na]+ 349.10149 177.9
[M+NH4]+ 344.14609 180.2
[M+K]+ 365.07543 172.4
[M-H]- 325.10499 174.9
[M+Na-2H]- 347.08694 174.6
[M]+ 326.11172 175.1
[M]- 326.11282 175.1
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.