CID 510721

Bdbm50174477

Structural Information

Molecular Formula
C16H12O7S
SMILES
C1=CC(=CC(=C1)OCC2=C(SC=C2)C(=O)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O7S/c17-12(7-13(18)15(19)20)9-2-1-3-11(6-9)23-8-10-4-5-24-14(10)16(21)22/h1-6H,7-8H2,(H,19,20)(H,21,22)
InChIKey
DMBIECCYXZBUJW-UHFFFAOYSA-N
Compound name
3-[[3-(3-carboxy-3-oxopropanoyl)phenoxy]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.03036 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03764 177.3
[M+Na]+ 371.01958 182.5
[M-H]- 347.02308 181.5
[M+NH4]+ 366.06418 190.2
[M+K]+ 386.99352 180.0
[M+H-H2O]+ 331.02762 170.8
[M+HCOO]- 393.02856 191.6
[M+CH3COO]- 407.04421 204.1
[M+Na-2H]- 369.00503 173.4
[M]+ 348.02981 182.0
[M]- 348.03091 182.0
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.