CID 6475333

(5z)-3-acetyl-5-benzylidene-2-methylsulfanyl-imidazol-4-one

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC(=O)N1C(=O)/C(=C/C2=CC=CC=C2)/N=C1SC
InChI
InChI=1S/C13H12N2O2S/c1-9(16)15-12(17)11(14-13(15)18-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8-
InChIKey
IQOKEAATDSRDEH-FLIBITNWSA-N
Compound name
(5Z)-3-acetyl-5-benzylidene-2-methylsulfanylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.06195 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.069226 158.5
[M+Na]+ 283.051168 168.4
[M-H]- 259.054674 163.5
[M+NH4]+ 278.095773 175.5
[M+K]+ 299.025108 163.9
[M+H-H2O]+ 243.059210 151.3
[M+HCOO]- 305.060151 175.0
[M+CH3COO]- 319.075801 192.2
[M+Na-2H]- 281.036616 157.1
[M]+ 260.06140142 161.1
[M]- 260.06249858 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.