CID 5469470

Nsc688932

Structural Information

Molecular Formula
C15H16ClN3O2S
SMILES
C1COCCN1CN2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/NC2=S
InChI
InChI=1S/C15H16ClN3O2S/c16-12-3-1-11(2-4-12)9-13-14(20)19(15(22)17-13)10-18-5-7-21-8-6-18/h1-4,9H,5-8,10H2,(H,17,22)/b13-9-
InChIKey
FRISGZYAUUFDKT-LCYFTJDESA-N
Compound name
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0652 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07248 179.0
[M+Na]+ 360.05442 186.6
[M-H]- 336.05792 183.5
[M+NH4]+ 355.09902 189.6
[M+K]+ 376.02836 179.9
[M+H-H2O]+ 320.06246 170.7
[M+HCOO]- 382.06340 183.2
[M+CH3COO]- 396.07905 187.6
[M+Na-2H]- 358.03987 174.7
[M]+ 337.06465 176.3
[M]- 337.06575 176.3
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.