CID 5077830

Benzyl 3,4,5-trimethylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C15H17NO2/c1-10-11(2)14(16-12(10)3)15(17)18-9-13-7-5-4-6-8-13/h4-8,16H,9H2,1-3H3
InChIKey
HCNZAGJJEVQXNV-UHFFFAOYSA-N
Compound name
benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

243.12593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 156.0
[M+Na]+ 266.11515 164.4
[M-H]- 242.11865 160.7
[M+NH4]+ 261.15975 173.7
[M+K]+ 282.08909 160.5
[M+H-H2O]+ 226.12319 148.9
[M+HCOO]- 288.12413 177.7
[M+CH3COO]- 302.13978 191.8
[M+Na-2H]- 264.10060 157.2
[M]+ 243.12538 157.5
[M]- 243.12648 157.5
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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