CID 53888126

146257-00-3

Structural Information

Molecular Formula
C12H19NO4
SMILES
CCOC(=O)C1=CCN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H19NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h6H,5,7-8H2,1-4H3
InChIKey
HOOXYTICVUYNKS-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-ethyl 2,5-dihydropyrrole-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

241.13141 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 155.8
[M+Na]+ 264.12063 162.3
[M-H]- 240.12413 158.0
[M+NH4]+ 259.16523 174.1
[M+K]+ 280.09457 162.4
[M+H-H2O]+ 224.12867 150.0
[M+HCOO]- 286.12961 175.2
[M+CH3COO]- 300.14526 190.2
[M+Na-2H]- 262.10608 157.2
[M]+ 241.13086 159.3
[M]- 241.13196 159.3
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