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]+ 276.086656 159.1
[M+Na]+ 298.068598 166.6
[M-H]- 274.072104 164.5
[M+NH4]+ 293.113203 172.1
[M+K]+ 314.042538 164.3
[M+H-H2O]+ 258.076640 151.5
[M+HCOO]- 320.077581 181.0
[M+CH3COO]- 334.093231 195.9
[M+Na-2H]- 296.054046 164.2
[M]+ 275.07883142 160.8
[M]- 275.07992858 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.