CID 5469473

Nsc688935

Structural Information

Molecular Formula
C16H19N3OS
SMILES
C1CCN(CC1)CN2C(=O)/C(=C/C3=CC=CC=C3)/NC2=S
InChI
InChI=1S/C16H19N3OS/c20-15-14(11-13-7-3-1-4-8-13)17-16(21)19(15)12-18-9-5-2-6-10-18/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,17,21)/b14-11-
InChIKey
DGAPYHCFPZTUGD-KAMYIIQDSA-N
Compound name
(5Z)-5-benzylidene-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.12488 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13216 172.7
[M+Na]+ 324.11410 178.6
[M-H]- 300.11760 176.2
[M+NH4]+ 319.15870 185.1
[M+K]+ 340.08804 171.5
[M+H-H2O]+ 284.12214 163.6
[M+HCOO]- 346.12308 182.0
[M+CH3COO]- 360.13873 181.2
[M+Na-2H]- 322.09955 168.6
[M]+ 301.12433 166.2
[M]- 301.12543 166.2
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.