CID 563688

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

Structural Information

Molecular Formula
C16H19NO2
SMILES
CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C16H19NO2/c1-4-14-11(2)15(17-12(14)3)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKey
HQVVEVXUDZVUAX-UHFFFAOYSA-N
Compound name
benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

257.14157 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.14885 161.7
[M+Na]+ 280.13079 174.4
[M+NH4]+ 275.17539 169.0
[M+K]+ 296.10473 169.4
[M-H]- 256.13429 164.2
[M+Na-2H]- 278.11624 167.9
[M]+ 257.14102 164.1
[M]- 257.14212 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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