CID 720932

Ethyl 2-((anilinocarbothioyl)amino)-4,5,6,7-tetrahydro-1h-indene-3-carboxylate

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2S/c1-2-23-18(22)17-15-11-7-6-8-13(15)12-16(17)21-19(24)20-14-9-4-3-5-10-14/h3-5,9-10H,2,6-8,11-12H2,1H3,(H2,20,21,24)
InChIKey
KTQLCJNJAWZAJD-UHFFFAOYSA-N
Compound name
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-3H-indene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.1402 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.5
[M+Na]+ 365.12942 184.6
[M-H]- 341.13292 187.2
[M+NH4]+ 360.17402 196.4
[M+K]+ 381.10336 179.8
[M+H-H2O]+ 325.13746 173.2
[M+HCOO]- 387.13840 196.7
[M+CH3COO]- 401.15405 213.3
[M+Na-2H]- 363.11487 180.0
[M]+ 342.13965 180.1
[M]- 342.14075 180.1
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.