CID 6447513

4h-imidazol-4-one, 3,5-dihydro-2-methyl-5-(phenylmethylene)-3-(5-propyl-1,3,4-thiadiazol-2-yl)-

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CCCC1=NN=C(S1)N2C(=N/C(=C\C3=CC=CC=C3)/C2=O)C
InChI
InChI=1S/C16H16N4OS/c1-3-7-14-18-19-16(22-14)20-11(2)17-13(15(20)21)10-12-8-5-4-6-9-12/h4-6,8-10H,3,7H2,1-2H3/b13-10-
InChIKey
MBYHONGTOONNLG-RAXLEYEMSA-N
Compound name
(5Z)-5-benzylidene-2-methyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.111776 173.6
[M+Na]+ 335.093718 184.8
[M-H]- 311.097224 179.8
[M+NH4]+ 330.138323 187.7
[M+K]+ 351.067658 178.8
[M+H-H2O]+ 295.101760 164.8
[M+HCOO]- 357.102701 189.6
[M+CH3COO]- 371.118351 185.0
[M+Na-2H]- 333.079166 170.0
[M]+ 312.10395142 177.2
[M]- 312.10504858 177.2
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.