CID 5272185

2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde

Structural Information

Molecular Formula
C16H8O5S
SMILES
C1=CC2=C(C=C1C(=O)C=O)OC3=C(S2)C=CC(=C3)C(=O)C=O
InChI
InChI=1S/C16H8O5S/c17-7-11(19)9-1-3-15-13(5-9)21-14-6-10(12(20)8-18)2-4-16(14)22-15/h1-8H
InChIKey
KSQACBVWDZMONN-UHFFFAOYSA-N
Compound name
2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.00925 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.01653 163.9
[M+Na]+ 334.99847 172.7
[M-H]- 311.00197 170.1
[M+NH4]+ 330.04307 179.4
[M+K]+ 350.97241 170.0
[M+H-H2O]+ 295.00651 157.3
[M+HCOO]- 357.00745 178.1
[M+CH3COO]- 371.02310 204.4
[M+Na-2H]- 332.98392 168.6
[M]+ 312.00870 169.7
[M]- 312.00980 169.7
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.