CID 99788648

1-tert-butyl 3-methyl 2-methyl-1h-pyrrole-1,3-dicarboxylate

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC1=C(C=CN1C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C12H17NO4/c1-8-9(10(14)16-5)6-7-13(8)11(15)17-12(2,3)4/h6-7H,1-5H3
InChIKey
DUDXRAPBAYJABL-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 2-methylpyrrole-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 153.0
[M+Na]+ 262.10497 161.4
[M-H]- 238.10847 156.0
[M+NH4]+ 257.14957 171.8
[M+K]+ 278.07891 161.4
[M+H-H2O]+ 222.11301 147.5
[M+HCOO]- 284.11395 173.8
[M+CH3COO]- 298.12960 191.1
[M+Na-2H]- 260.09042 154.8
[M]+ 239.11520 158.4
[M]- 239.11630 158.4
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.