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

literature stripe

Patent stripe

patents stripe