CID 54698234

Schembl6078008

Structural Information

Molecular Formula
C15H16N2O6
SMILES
CN1CC(=C(C1=O)O)C(=O)N(CC2=CC=C(C=C2)C(=O)O)OC
InChI
InChI=1S/C15H16N2O6/c1-16-8-11(12(18)14(16)20)13(19)17(23-2)7-9-3-5-10(6-4-9)15(21)22/h3-6,18H,7-8H2,1-2H3,(H,21,22)
InChIKey
CIOVONGRFBIKNO-UHFFFAOYSA-N
Compound name
4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.10083 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10811 169.0
[M+Na]+ 343.09005 175.4
[M-H]- 319.09355 173.8
[M+NH4]+ 338.13465 182.5
[M+K]+ 359.06399 174.4
[M+H-H2O]+ 303.09809 161.5
[M+HCOO]- 365.09903 189.3
[M+CH3COO]- 379.11468 207.8
[M+Na-2H]- 341.07550 167.4
[M]+ 320.10028 171.8
[M]- 320.10138 171.8
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.