CID 720932

2-[[anilino(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-3h-indene-1-carboxylic acid ethyl ester

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 180.2
[M+Na]+ 365.12942 189.1
[M+NH4]+ 360.17402 188.1
[M+K]+ 381.10336 182.1
[M-H]- 341.13292 184.6
[M+Na-2H]- 363.11487 185.2
[M]+ 342.13965 182.9
[M]- 342.14075 182.9
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.