CID 54689373

Chembl247109

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(C)(C)C1=CC=C(C=C1)CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C15H19NO4/c1-15(2,3)11-6-4-10(5-7-11)9-16-13(18)8-12(17)14(19)20/h4-8,17H,9H2,1-3H3,(H,16,18)(H,19,20)/b12-8-
InChIKey
YKRWMYYCJHZLAE-WQLSENKSSA-N
Compound name
(Z)-4-[(4-tert-butylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 164.8
[M+Na]+ 300.12062 169.2
[M-H]- 276.12412 165.4
[M+NH4]+ 295.16522 179.0
[M+K]+ 316.09456 166.7
[M+H-H2O]+ 260.12866 158.9
[M+HCOO]- 322.12960 182.3
[M+CH3COO]- 336.14525 197.2
[M+Na-2H]- 298.10607 165.7
[M]+ 277.13085 163.7
[M]- 277.13195 163.7
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

No patent data available for this compound.