CID 3000382

Bdbm1351

Structural Information

Molecular Formula
C19H20N2S
SMILES
CCC1=C(NC(=S)C(=C1)NCC2=CC3=CC=CC=C3C=C2)C
InChI
InChI=1S/C19H20N2S/c1-3-15-11-18(19(22)21-13(15)2)20-12-14-8-9-16-6-4-5-7-17(16)10-14/h4-11,20H,3,12H2,1-2H3,(H,21,22)
InChIKey
XUUFVGCRXHMBIL-UHFFFAOYSA-N
Compound name
5-ethyl-6-methyl-3-(naphthalen-2-ylmethylamino)-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

308.1347 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14198 170.4
[M+Na]+ 331.12392 179.4
[M-H]- 307.12742 175.6
[M+NH4]+ 326.16852 185.1
[M+K]+ 347.09786 171.0
[M+H-H2O]+ 291.13196 162.4
[M+HCOO]- 353.13290 186.3
[M+CH3COO]- 367.14855 181.1
[M+Na-2H]- 329.10937 173.8
[M]+ 308.13415 171.2
[M]- 308.13525 171.2
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

patents stripe