CID 3076850

Brn 4198255

Structural Information

Molecular Formula
C15H22N2O2S2
SMILES
CCNC(=S)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC
InChI
InChI=1S/C15H22N2O2S2/c1-4-16-15(20)17-13-12(14(18)19-5-2)10-7-6-9(3)8-11(10)21-13/h9H,4-8H2,1-3H3,(H2,16,17,20)
InChIKey
NPKMLOROJJYIBG-UHFFFAOYSA-N
Compound name
ethyl 2-(ethylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11227 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11955 174.0
[M+Na]+ 349.10149 179.0
[M-H]- 325.10499 177.1
[M+NH4]+ 344.14609 191.3
[M+K]+ 365.07543 174.2
[M+H-H2O]+ 309.10953 168.3
[M+HCOO]- 371.11047 183.8
[M+CH3COO]- 385.12612 211.0
[M+Na-2H]- 347.08694 171.5
[M]+ 326.11172 176.0
[M]- 326.11282 176.0
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.