CID 5272180

2-(5-oxaldehydoyl-2-phenyl-3-thienyl)-2-oxo-acetaldehyde

Structural Information

Molecular Formula
C14H8O4S
SMILES
C1=CC=C(C=C1)C2=C(C=C(S2)C(=O)C=O)C(=O)C=O
InChI
InChI=1S/C14H8O4S/c15-7-11(17)10-6-13(12(18)8-16)19-14(10)9-4-2-1-3-5-9/h1-8H
InChIKey
TWPZHSSICBZKCA-UHFFFAOYSA-N
Compound name
2-(4-oxaldehydoyl-5-phenylthiophen-2-yl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.01434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.02162 159.6
[M+Na]+ 295.00356 168.5
[M-H]- 271.00706 167.3
[M+NH4]+ 290.04816 177.9
[M+K]+ 310.97750 164.8
[M+H-H2O]+ 255.01160 153.4
[M+HCOO]- 317.01254 179.3
[M+CH3COO]- 331.02819 194.5
[M+Na-2H]- 292.98901 158.8
[M]+ 272.01379 164.4
[M]- 272.01489 164.4
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.