CID 3088198

(1-n-pyrrolidinoyl-3-piperidino)propyl-2-isothiouronium dihydrochloride

Structural Information

Molecular Formula
C13H24N4OS
SMILES
C1CCN(CC1)CC(CN2CCCC2=O)SC(=N)N
InChI
InChI=1S/C13H24N4OS/c14-13(15)19-11(9-16-6-2-1-3-7-16)10-17-8-4-5-12(17)18/h11H,1-10H2,(H3,14,15)
InChIKey
OOJZVPNJDINFHT-UHFFFAOYSA-N
Compound name
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.16708 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.17436 167.8
[M+Na]+ 307.15630 169.2
[M-H]- 283.15980 169.5
[M+NH4]+ 302.20090 181.7
[M+K]+ 323.13024 165.9
[M+H-H2O]+ 267.16434 159.3
[M+HCOO]- 329.16528 178.4
[M+CH3COO]- 343.18093 201.7
[M+Na-2H]- 305.14175 163.6
[M]+ 284.16653 160.5
[M]- 284.16763 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.