CID 5469469

Nsc688931

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)CN3CCOCC3
InChI
InChI=1S/C16H19N3O2S/c1-12-2-4-13(5-3-12)10-14-15(20)19(16(22)17-14)11-18-6-8-21-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,22)/b14-10-
InChIKey
SXHPRVLCMCXSHD-UVTDQMKNSA-N
Compound name
(5Z)-5-[(4-methylphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1198 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 176.3
[M+Na]+ 340.10902 183.1
[M-H]- 316.11252 180.9
[M+NH4]+ 335.15362 187.0
[M+K]+ 356.08296 177.4
[M+H-H2O]+ 300.11706 167.7
[M+HCOO]- 362.11800 185.0
[M+CH3COO]- 376.13365 185.1
[M+Na-2H]- 338.09447 172.1
[M]+ 317.11925 172.1
[M]- 317.12035 172.1
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.