CID 3424442

Benzyl 5-acetoxymethyl-3,4-dimethyl-2-pyrrolecarboxylate

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)COC(=O)C
InChI
InChI=1S/C17H19NO4/c1-11-12(2)16(18-15(11)10-21-13(3)19)17(20)22-9-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3
InChIKey
BYVBNXJQPYPOQE-UHFFFAOYSA-N
Compound name
benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 170.2
[M+Na]+ 324.120618 177.5
[M-H]- 300.124124 174.7
[M+NH4]+ 319.165223 185.2
[M+K]+ 340.094558 174.3
[M+H-H2O]+ 284.128660 162.6
[M+HCOO]- 346.129601 190.8
[M+CH3COO]- 360.145251 201.4
[M+Na-2H]- 322.106066 169.4
[M]+ 301.13085142 173.9
[M]- 301.13194858 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.