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 145.9
[M+Na]+ 245.04205 151.1
[M-H]- 221.04555 146.5
[M+NH4]+ 240.08665 161.9
[M+K]+ 261.01599 149.9
[M+H-H2O]+ 205.05009 140.0
[M+HCOO]- 267.05103 164.5
[M+CH3COO]- 281.06668 183.6
[M+Na-2H]- 243.02750 147.2
[M]+ 222.05228 145.3
[M]- 222.05338 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