CID 4347660

86770-31-2

Structural Information

Molecular Formula
C14H21NO4
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3
InChIKey
CJXJFSNESZDOGK-UHFFFAOYSA-N
Compound name
2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

267.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.154336 161.9
[M+Na]+ 290.136278 169.9
[M-H]- 266.139784 163.5
[M+NH4]+ 285.180883 179.1
[M+K]+ 306.110218 168.5
[M+H-H2O]+ 250.144320 156.7
[M+HCOO]- 312.145261 180.5
[M+CH3COO]- 326.160911 196.5
[M+Na-2H]- 288.121726 161.6
[M]+ 267.14651142 166.6
[M]- 267.14760858 166.6
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.