CID 702059

5159-70-6

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 156.5
[M+Na]+ 266.11515 169.9
[M+NH4]+ 261.15975 164.4
[M+K]+ 282.08909 164.9
[M-H]- 242.11865 159.6
[M+Na-2H]- 264.10060 163.6
[M]+ 243.12538 159.3
[M]- 243.12648 159.3
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