CID 67761926

2-benzyl-3-oxobutanedioate

Structural Information

Molecular Formula
C11H10O5
SMILES
C1=CC=C(C=C1)CC(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H10O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H,15,16)
InChIKey
FQQOIIGFBAVLQP-UHFFFAOYSA-N
Compound name
2-benzyl-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

222.05283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 146.9
[M+Na]+ 245.04205 155.6
[M+NH4]+ 240.08665 151.8
[M+K]+ 261.01599 153.5
[M-H]- 221.04555 144.9
[M+Na-2H]- 243.02750 149.8
[M]+ 222.05228 147.0
[M]- 222.05338 147.0
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

patents stripe