CID 5469474

Nsc688937

Structural Information

Molecular Formula
C17H21N3OS
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)CN3CCCCC3
InChI
InChI=1S/C17H21N3OS/c1-13-5-7-14(8-6-13)11-15-16(21)20(17(22)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,22)/b15-11-
InChIKey
VSCQZVWKBPYRBS-PTNGSMBKSA-N
Compound name
(5Z)-5-[(4-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14053 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14781 177.1
[M+Na]+ 338.12975 183.4
[M-H]- 314.13325 180.9
[M+NH4]+ 333.17435 189.3
[M+K]+ 354.10369 176.1
[M+H-H2O]+ 298.13779 168.2
[M+HCOO]- 360.13873 186.1
[M+CH3COO]- 374.15438 185.6
[M+Na-2H]- 336.11520 172.0
[M]+ 315.13998 171.4
[M]- 315.14108 171.4
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.