CID 3002359

Chembl305150

Structural Information

Molecular Formula
C14H21N3S
SMILES
C[C@H](C1CCCCC1)NC(=S)NC2=CC=CC=N2
InChI
InChI=1S/C14H21N3S/c1-11(12-7-3-2-4-8-12)16-14(18)17-13-9-5-6-10-15-13/h5-6,9-12H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t11-/m1/s1
InChIKey
FBNIFIJMOXAQII-LLVKDONJSA-N
Compound name
1-[(1R)-1-cyclohexylethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.14563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15291 160.3
[M+Na]+ 286.13485 162.3
[M-H]- 262.13835 164.0
[M+NH4]+ 281.17945 174.8
[M+K]+ 302.10879 158.1
[M+H-H2O]+ 246.14289 151.8
[M+HCOO]- 308.14383 174.1
[M+CH3COO]- 322.15948 198.7
[M+Na-2H]- 284.12030 161.5
[M]+ 263.14508 154.4
[M]- 263.14618 154.4
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.