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]+ 302.13868 171.3
[M+Na]+ 324.12062 182.4
[M+NH4]+ 319.16522 176.8
[M+K]+ 340.09456 179.1
[M-H]- 300.12412 172.2
[M+Na-2H]- 322.10607 175.8
[M]+ 301.13085 172.8
[M]- 301.13195 172.8
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.