CID 381100

30005-95-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

196.03717 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 139.5
[M+Na]+ 219.02639 146.7
[M-H]- 195.02989 141.5
[M+NH4]+ 214.07099 157.6
[M+K]+ 235.00033 146.3
[M+H-H2O]+ 179.03443 134.7
[M+HCOO]- 241.03537 159.5
[M+CH3COO]- 255.05102 177.2
[M+Na-2H]- 217.01184 141.2
[M]+ 196.03662 140.4
[M]- 196.03772 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe