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

5
Patents

222.05283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.060106 145.9
[M+Na]+ 245.042048 151.1
[M-H]- 221.045554 146.5
[M+NH4]+ 240.086653 161.9
[M+K]+ 261.015988 149.9
[M+H-H2O]+ 205.050090 140.0
[M+HCOO]- 267.051031 164.5
[M+CH3COO]- 281.066681 183.6
[M+Na-2H]- 243.027496 147.2
[M]+ 222.05228142 145.3
[M]- 222.05337858 145.3
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