CID 6123097

Betalanic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+
InChIKey
YQDKULBMDMPFLH-ORCRQEGFSA-N
Compound name
(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

122
Patents

211.04807 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 144.8
[M+Na]+ 234.03729 152.9
[M+NH4]+ 229.08189 148.7
[M+K]+ 250.01123 150.7
[M-H]- 210.04079 141.4
[M+Na-2H]- 232.02274 145.5
[M]+ 211.04752 144.2
[M]- 211.04862 144.2
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