CID 702059

2,5-dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole

Structural Information

Molecular Formula
C15H17NO2
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=CC=C2C)C
InChI
InChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3
InChIKey
FIQJDBIRRVQTJN-UHFFFAOYSA-N
Compound name
ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

12
Patents

243.12593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 155.3
[M+Na]+ 266.11515 164.2
[M-H]- 242.11865 161.4
[M+NH4]+ 261.15975 173.7
[M+K]+ 282.08909 161.2
[M+H-H2O]+ 226.12319 148.0
[M+HCOO]- 288.12413 178.5
[M+CH3COO]- 302.13978 194.4
[M+Na-2H]- 264.10060 157.0
[M]+ 243.12538 158.7
[M]- 243.12648 158.7
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.