CID 3050499

6-(hydroxethylaminomethyl)comenic acid

Structural Information

Molecular Formula
C9H11NO6
SMILES
C1=C(OC(=C(C1=O)O)CNCCO)C(=O)O
InChI
InChI=1S/C9H11NO6/c11-2-1-10-4-7-8(13)5(12)3-6(16-7)9(14)15/h3,10-11,13H,1-2,4H2,(H,14,15)
InChIKey
SYWSDJVDSREHOG-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05864 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.065916 145.2
[M+Na]+ 252.047858 152.9
[M-H]- 228.051364 146.2
[M+NH4]+ 247.092463 159.7
[M+K]+ 268.021798 151.9
[M+H-H2O]+ 212.055900 139.0
[M+HCOO]- 274.056841 165.8
[M+CH3COO]- 288.072491 184.9
[M+Na-2H]- 250.033306 149.8
[M]+ 229.05809142 147.1
[M]- 229.05918858 147.1
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.