CID 698834

965-20-8

Structural Information

Molecular Formula
C16H17NO3
SMILES
CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O
InChI
InChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKey
XVXYAGCYQBAFHM-UHFFFAOYSA-N
Compound name
benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

271.12085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.128126 162.5
[M+Na]+ 294.110068 170.7
[M-H]- 270.113574 167.1
[M+NH4]+ 289.154673 178.9
[M+K]+ 310.084008 166.5
[M+H-H2O]+ 254.118110 155.1
[M+HCOO]- 316.119051 184.3
[M+CH3COO]- 330.134701 196.1
[M+Na-2H]- 292.095516 163.3
[M]+ 271.12030142 165.1
[M]- 271.12139858 165.1
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