CID 3003558

Chembl144282

Structural Information

Molecular Formula
C18H17N3S
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=S)NC3=CC=CC=N3
InChI
InChI=1S/C18H17N3S/c1-13(20-18(22)21-17-11-4-5-12-19-17)15-10-6-8-14-7-2-3-9-16(14)15/h2-13H,1H3,(H2,19,20,21,22)/t13-/m1/s1
InChIKey
FUDRPEQTTNPICJ-CYBMUJFWSA-N
Compound name
1-[(1R)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

307.11432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12160 168.5
[M+Na]+ 330.10354 174.3
[M-H]- 306.10704 174.1
[M+NH4]+ 325.14814 182.5
[M+K]+ 346.07748 167.9
[M+H-H2O]+ 290.11158 159.8
[M+HCOO]- 352.11252 185.2
[M+CH3COO]- 366.12817 178.5
[M+Na-2H]- 328.08899 173.7
[M]+ 307.11377 167.6
[M]- 307.11487 167.6
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.