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]+ 333.090346 176.4
[M+Na]+ 355.072288 184.9
[M-H]- 331.075794 179.6
[M+NH4]+ 350.116893 189.4
[M+K]+ 371.046228 179.3
[M+H-H2O]+ 315.080330 168.9
[M+HCOO]- 377.081271 190.9
[M+CH3COO]- 391.096921 204.7
[M+Na-2H]- 353.057736 173.0
[M]+ 332.08252142 180.8
[M]- 332.08361858 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