CID 51002583

1-benzyl 2-methyl 4,5-dihydro-1h-pyrrole-1,2-dicarboxylate

Structural Information

Molecular Formula
C14H15NO4
SMILES
COC(=O)C1=CCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H15NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3
InChIKey
ANIXOIHULJVBGF-UHFFFAOYSA-N
Compound name
1-O-benzyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

261.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 158.6
[M+Na]+ 284.08932 164.9
[M-H]- 260.09282 163.9
[M+NH4]+ 279.13392 175.3
[M+K]+ 300.06326 163.4
[M+H-H2O]+ 244.09736 150.8
[M+HCOO]- 306.09830 180.3
[M+CH3COO]- 320.11395 192.2
[M+Na-2H]- 282.07477 160.2
[M]+ 261.09955 160.8
[M]- 261.10065 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

patents stripe