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]+ 261.06923 158.5
[M+Na]+ 283.05117 168.4
[M-H]- 259.05467 163.5
[M+NH4]+ 278.09577 175.5
[M+K]+ 299.02511 163.9
[M+H-H2O]+ 243.05921 151.3
[M+HCOO]- 305.06015 175.0
[M+CH3COO]- 319.07580 192.2
[M+Na-2H]- 281.03662 157.1
[M]+ 260.06140 161.1
[M]- 260.06250 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.