CID 3418098

52459-22-0

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC1=C(NC(=C1C(=O)OC)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17NO4/c1-10-13(15(18)20-3)11(2)17-14(10)16(19)21-9-12-7-5-4-6-8-12/h4-8,17H,9H2,1-3H3
InChIKey
UYSZIWHVDOLWTK-UHFFFAOYSA-N
Compound name
2-O-benzyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 165.6
[M+Na]+ 310.104968 173.3
[M-H]- 286.108474 170.3
[M+NH4]+ 305.149573 181.1
[M+K]+ 326.078908 170.3
[M+H-H2O]+ 270.113010 158.2
[M+HCOO]- 332.113951 186.5
[M+CH3COO]- 346.129601 198.5
[M+Na-2H]- 308.090416 165.3
[M]+ 287.11520142 168.9
[M]- 287.11629858 168.9
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.