CID 563780

Benzyl 4-acetyl-3,5-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C16H17NO3
SMILES
CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H17NO3/c1-10-14(12(3)18)11(2)17-15(10)16(19)20-9-13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3
InChIKey
DCMOOVZANVKOKC-UHFFFAOYSA-N
Compound name
benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

271.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 163.7
[M+Na]+ 294.11007 175.5
[M+NH4]+ 289.15467 170.0
[M+K]+ 310.08401 171.9
[M-H]- 270.11357 165.2
[M+Na-2H]- 292.09552 169.0
[M]+ 271.12030 165.6
[M]- 271.12140 165.6
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

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