CID 3002851

Oprea1_799529

Structural Information

Molecular Formula
C18H20N2S
SMILES
C1CC2=CC=CC=C2N(C1)C(=S)NCCC3=CC=CC=C3
InChI
InChI=1S/C18H20N2S/c21-18(19-13-12-15-7-2-1-3-8-15)20-14-6-10-16-9-4-5-11-17(16)20/h1-5,7-9,11H,6,10,12-14H2,(H,19,21)
InChIKey
IVOJKOHOUUPLFC-UHFFFAOYSA-N
Compound name
N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1347 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14198 167.1
[M+Na]+ 319.12392 172.1
[M-H]- 295.12742 172.0
[M+NH4]+ 314.16852 182.0
[M+K]+ 335.09786 165.7
[M+H-H2O]+ 279.13196 158.6
[M+HCOO]- 341.13290 181.1
[M+CH3COO]- 355.14855 176.8
[M+Na-2H]- 317.10937 170.6
[M]+ 296.13415 164.6
[M]- 296.13525 164.6
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.