CID 563688

1925-61-7

Structural Information

Molecular Formula
C16H19NO2
SMILES
CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C16H19NO2/c1-4-14-11(2)15(17-12(14)3)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKey
HQVVEVXUDZVUAX-UHFFFAOYSA-N
Compound name
benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

257.14157 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.14885 160.6
[M+Na]+ 280.13079 168.7
[M-H]- 256.13429 165.2
[M+NH4]+ 275.17539 177.7
[M+K]+ 296.10473 164.5
[M+H-H2O]+ 240.13883 153.4
[M+HCOO]- 302.13977 182.0
[M+CH3COO]- 316.15542 194.8
[M+Na-2H]- 278.11624 161.3
[M]+ 257.14102 162.5
[M]- 257.14212 162.5
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