CID 17

2,3-dihydropyridine-2,6-dicarboxylic acid

Structural Information

Molecular Formula
C7H7NO4
SMILES
C1C=CC(=NC1C(=O)O)C(=O)O
InChI
InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)
InChIKey
UWOCFOFVIBZJGH-UHFFFAOYSA-N
Compound name
2,3-dihydropyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

62
References

2199
Patents

169.0375 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 131.5
[M+Na]+ 192.02672 138.6
[M-H]- 168.03022 131.2
[M+NH4]+ 187.07132 148.9
[M+K]+ 208.00066 137.4
[M+H-H2O]+ 152.03476 125.6
[M+HCOO]- 214.03570 150.2
[M+CH3COO]- 228.05135 172.5
[M+Na-2H]- 190.01217 135.7
[M]+ 169.03695 129.5
[M]- 169.03805 129.5
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