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

127
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 142.6
[M+Na]+ 234.03729 149.0
[M-H]- 210.04079 140.7
[M+NH4]+ 229.08189 157.6
[M+K]+ 250.01123 146.0
[M+H-H2O]+ 194.04533 136.9
[M+HCOO]- 256.04627 158.3
[M+CH3COO]- 270.06192 177.8
[M+Na-2H]- 232.02274 143.7
[M]+ 211.04752 138.4
[M]- 211.04862 138.4
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