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

42
Patents

241.13141 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.138686 155.8
[M+Na]+ 264.120628 162.3
[M-H]- 240.124134 158.0
[M+NH4]+ 259.165233 174.1
[M+K]+ 280.094568 162.4
[M+H-H2O]+ 224.128670 150.0
[M+HCOO]- 286.129611 175.2
[M+CH3COO]- 300.145261 190.2
[M+Na-2H]- 262.106076 157.2
[M]+ 241.13086142 159.3
[M]- 241.13195858 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