CID 4182378

40236-19-9

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC1=CC(=C(N1)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C14H15NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKey
UBZQULOXHJSJTI-UHFFFAOYSA-N
Compound name
benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

229.11028 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.11756 151.8
[M+Na]+ 252.09950 159.8
[M-H]- 228.10300 156.3
[M+NH4]+ 247.14410 169.8
[M+K]+ 268.07344 156.1
[M+H-H2O]+ 212.10754 144.7
[M+HCOO]- 274.10848 173.9
[M+CH3COO]- 288.12413 187.6
[M+Na-2H]- 250.08495 154.3
[M]+ 229.10973 152.6
[M]- 229.11083 152.6
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