CID 3003542

Chembl144025

Structural Information

Molecular Formula
C19H19N3S
SMILES
CC1=CN=C(C=C1)NC(=S)N[C@H](C)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H19N3S/c1-13-10-11-18(20-12-13)22-19(23)21-14(2)16-9-5-7-15-6-3-4-8-17(15)16/h3-12,14H,1-2H3,(H2,20,21,22,23)/t14-/m1/s1
InChIKey
XBHDXMUXHKSSHE-CQSZACIVSA-N
Compound name
1-(5-methylpyridin-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.12997 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13725 173.6
[M+Na]+ 344.11919 179.7
[M-H]- 320.12269 179.4
[M+NH4]+ 339.16379 187.3
[M+K]+ 360.09313 173.2
[M+H-H2O]+ 304.12723 164.8
[M+HCOO]- 366.12817 189.9
[M+CH3COO]- 380.14382 183.5
[M+Na-2H]- 342.10464 177.5
[M]+ 321.12942 173.4
[M]- 321.13052 173.4
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.