CID 3000476

Schembl6950122

Structural Information

Molecular Formula
C14H19N3S
SMILES
C1CCC(=CC1)CCNC(=S)NC2=CC=CC=N2
InChI
InChI=1S/C14H19N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h4-6,8,10H,1-3,7,9,11H2,(H2,15,16,17,18)
InChIKey
HZOWTXNEZRCEHU-UHFFFAOYSA-N
Compound name
1-[2-(cyclohexen-1-yl)ethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

261.12997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.137246 158.4
[M+Na]+ 284.119188 161.8
[M-H]- 260.122694 162.4
[M+NH4]+ 279.163793 173.1
[M+K]+ 300.093128 156.8
[M+H-H2O]+ 244.127230 149.8
[M+HCOO]- 306.128171 174.7
[M+CH3COO]- 320.143821 197.5
[M+Na-2H]- 282.104636 161.7
[M]+ 261.12942142 154.5
[M]- 261.13051858 154.5
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