CID 49866828

Schembl4322911

Structural Information

Molecular Formula
C16H16N2O4S
SMILES
CSCCC(=O)C1=N/C(=C\C2=CC=C(C=C2)O)/C(=O)N1CC=O
InChI
InChI=1S/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/b13-10-
InChIKey
POPNGBKQPJVYFV-RAXLEYEMSA-N
Compound name
2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanoyl)-5-oxoimidazol-1-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

332.08307 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09035 176.4
[M+Na]+ 355.07229 184.9
[M-H]- 331.07579 179.6
[M+NH4]+ 350.11689 189.4
[M+K]+ 371.04623 179.3
[M+H-H2O]+ 315.08033 168.9
[M+HCOO]- 377.08127 190.9
[M+CH3COO]- 391.09692 204.7
[M+Na-2H]- 353.05774 173.0
[M]+ 332.08252 180.8
[M]- 332.08362 180.8
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

patents stripe