CID 3050500

6-(benzylaminomethyl)comenic acid hydrate

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1=CC=C(C=C1)CNCC2=C(C(=O)C=C(O2)C(=O)O)O
InChI
InChI=1S/C14H13NO5/c16-10-6-11(14(18)19)20-12(13(10)17)8-15-7-9-4-2-1-3-5-9/h1-6,15,17H,7-8H2,(H,18,19)
InChIKey
ANHLXBSHJVOIRO-UHFFFAOYSA-N
Compound name
6-[(benzylamino)methyl]-5-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07938 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 159.1
[M+Na]+ 298.06860 166.6
[M-H]- 274.07210 164.5
[M+NH4]+ 293.11320 172.1
[M+K]+ 314.04254 164.3
[M+H-H2O]+ 258.07664 151.5
[M+HCOO]- 320.07758 181.0
[M+CH3COO]- 334.09323 195.9
[M+Na-2H]- 296.05405 164.2
[M]+ 275.07883 160.8
[M]- 275.07993 160.8
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.