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]+ 349.037636 177.3
[M+Na]+ 371.019578 182.5
[M-H]- 347.023084 181.5
[M+NH4]+ 366.064183 190.2
[M+K]+ 386.993518 180.0
[M+H-H2O]+ 331.027620 170.8
[M+HCOO]- 393.028561 191.6
[M+CH3COO]- 407.044211 204.1
[M+Na-2H]- 369.005026 173.4
[M]+ 348.02981142 182.0
[M]- 348.03090858 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.