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]+ 230.06592 145.2
[M+Na]+ 252.04786 152.9
[M-H]- 228.05136 146.2
[M+NH4]+ 247.09246 159.7
[M+K]+ 268.02180 151.9
[M+H-H2O]+ 212.05590 139.0
[M+HCOO]- 274.05684 165.8
[M+CH3COO]- 288.07249 184.9
[M+Na-2H]- 250.03331 149.8
[M]+ 229.05809 147.1
[M]- 229.05919 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.