CID 657433

20303-31-5

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChIKey
KCXNIAMRWFWMOX-UHFFFAOYSA-N
Compound name
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

40
Patents

315.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 175.8
[M+Na]+ 338.13628 186.6
[M+NH4]+ 333.18088 181.1
[M+K]+ 354.11022 183.1
[M-H]- 314.13978 176.6
[M+Na-2H]- 336.12173 180.0
[M]+ 315.14651 177.3
[M]- 315.14761 177.3
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