CID 3002938

1-(5-chloro-2-pyridyl)-3-[3-(2-methyl-1-piperidyl)propyl]thiourea

Structural Information

Molecular Formula
C15H23ClN4S
SMILES
CC1CCCCN1CCCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C15H23ClN4S/c1-12-5-2-3-9-20(12)10-4-8-17-15(21)19-14-7-6-13(16)11-18-14/h6-7,11-12H,2-5,8-10H2,1H3,(H2,17,18,19,21)
InChIKey
KWWRVSYJWDAYTJ-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-pyridinyl)-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

326.1332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14048 175.0
[M+Na]+ 349.12242 179.3
[M-H]- 325.12592 177.6
[M+NH4]+ 344.16702 187.2
[M+K]+ 365.09636 172.7
[M+H-H2O]+ 309.13046 166.5
[M+HCOO]- 371.13140 183.6
[M+CH3COO]- 385.14705 209.5
[M+Na-2H]- 347.10787 175.0
[M]+ 326.13265 173.3
[M]- 326.13375 173.3
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