CID 11241609

1-(tert-butyl) 2-methyl 1h-pyrrole-1,2-dicarboxylate

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC(C)(C)OC(=O)N1C=CC=C1C(=O)OC
InChI
InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-7H,1-4H3
InChIKey
BLKOYCNYVYTNAG-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-methyl pyrrole-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

225.10011 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.5
[M+Na]+ 248.089328 157.4
[M-H]- 224.092834 152.3
[M+NH4]+ 243.133933 168.5
[M+K]+ 264.063268 157.6
[M+H-H2O]+ 208.097370 143.8
[M+HCOO]- 270.098311 170.6
[M+CH3COO]- 284.113961 186.9
[M+Na-2H]- 246.074776 152.3
[M]+ 225.09956142 154.1
[M]- 225.10065858 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe