CID 54698232

Schembl6077700

Structural Information

Molecular Formula
C16H18N2O6
SMILES
CN1CC(=C(C1=O)O)C(=O)N(CC2=CC=C(C=C2)C(=O)OC)OC
InChI
InChI=1S/C16H18N2O6/c1-17-9-12(13(19)15(17)21)14(20)18(24-3)8-10-4-6-11(7-5-10)16(22)23-2/h4-7,19H,8-9H2,1-3H3
InChIKey
GJPKYQZDAXKUDM-UHFFFAOYSA-N
Compound name
methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

334.1165 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12378 173.2
[M+Na]+ 357.10572 179.8
[M-H]- 333.10922 179.3
[M+NH4]+ 352.15032 187.0
[M+K]+ 373.07966 179.4
[M+H-H2O]+ 317.11376 165.4
[M+HCOO]- 379.11470 194.8
[M+CH3COO]- 393.13035 212.3
[M+Na-2H]- 355.09117 171.7
[M]+ 334.11595 178.2
[M]- 334.11705 178.2
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

patents stripe