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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.