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

29
Patents

261.1001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.107376 158.6
[M+Na]+ 284.089318 164.9
[M-H]- 260.092824 163.9
[M+NH4]+ 279.133923 175.3
[M+K]+ 300.063258 163.4
[M+H-H2O]+ 244.097360 150.8
[M+HCOO]- 306.098301 180.3
[M+CH3COO]- 320.113951 192.2
[M+Na-2H]- 282.074766 160.2
[M]+ 261.09955142 160.8
[M]- 261.10064858 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