CID 3001929

Hi-445

Structural Information

Molecular Formula
C14H18ClN3S
SMILES
C1CCC(=CC1)CCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C14H18ClN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)
InChIKey
DVTYONOGIMBZRG-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

295.091 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09828 165.3
[M+Na]+ 318.08022 170.3
[M-H]- 294.08372 169.6
[M+NH4]+ 313.12482 179.9
[M+K]+ 334.05416 163.7
[M+H-H2O]+ 278.08826 157.7
[M+HCOO]- 340.08920 177.0
[M+CH3COO]- 354.10485 202.3
[M+Na-2H]- 316.06567 167.4
[M]+ 295.09045 163.9
[M]- 295.09155 163.9
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