CID 3003550

Chembl144492

Structural Information

Molecular Formula
C20H21N3S
SMILES
CC1=CC(=NC(=C1)NC(=S)N[C@H](C)C2=CC=CC3=CC=CC=C32)C
InChI
InChI=1S/C20H21N3S/c1-13-11-14(2)21-19(12-13)23-20(24)22-15(3)17-10-6-8-16-7-4-5-9-18(16)17/h4-12,15H,1-3H3,(H2,21,22,23,24)/t15-/m1/s1
InChIKey
VMQUYOBCIRTVEG-OAHLLOKOSA-N
Compound name
1-(4,6-dimethylpyridin-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.14563 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15291 178.5
[M+Na]+ 358.13485 185.1
[M-H]- 334.13835 184.5
[M+NH4]+ 353.17945 192.0
[M+K]+ 374.10879 178.4
[M+H-H2O]+ 318.14289 169.8
[M+HCOO]- 380.14383 194.4
[M+CH3COO]- 394.15948 188.3
[M+Na-2H]- 356.12030 181.2
[M]+ 335.14508 179.1
[M]- 335.14618 179.1
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.