CID 5281176

Betalamic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
C\1[C@H](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-/t7-/m0/s1
InChIKey
YQDKULBMDMPFLH-FSRBREEPSA-N
Compound name
(2S,4E)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

143
Patents

211.04807 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 142.6
[M+Na]+ 234.037288 149.0
[M-H]- 210.040794 140.7
[M+NH4]+ 229.081893 157.6
[M+K]+ 250.011228 146.0
[M+H-H2O]+ 194.045330 136.9
[M+HCOO]- 256.046271 158.3
[M+CH3COO]- 270.061921 177.8
[M+Na-2H]- 232.022736 143.7
[M]+ 211.04752142 138.4
[M]- 211.04861858 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

No patent data available for this compound.