CID 510840

Bdbm50174472

Structural Information

Molecular Formula
C9H8O5
SMILES
CC1=CC=C(O1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C9H8O5/c1-5-2-3-8(14-5)6(10)4-7(11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
NSDBKHUTVOWVCD-UHFFFAOYSA-N
Compound name
4-(5-methylfuran-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

196.03717 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 138.3
[M+Na]+ 219.02639 145.9
[M-H]- 195.02989 141.6
[M+NH4]+ 214.07099 157.1
[M+K]+ 235.00033 146.4
[M+H-H2O]+ 179.03443 133.4
[M+HCOO]- 241.03537 159.8
[M+CH3COO]- 255.05102 180.3
[M+Na-2H]- 217.01184 140.6
[M]+ 196.03662 141.2
[M]- 196.03772 141.2
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