CID 118468

33369-52-7

Structural Information

Molecular Formula
C16H17NO3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OC
InChI
InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3
InChIKey
SIXINSDWVSIFEY-UHFFFAOYSA-N
Compound name
methyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

271.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 161.7
[M+Na]+ 294.11007 170.0
[M-H]- 270.11357 167.8
[M+NH4]+ 289.15467 178.7
[M+K]+ 310.08401 167.3
[M+H-H2O]+ 254.11811 154.3
[M+HCOO]- 316.11905 184.0
[M+CH3COO]- 330.13470 199.5
[M+Na-2H]- 292.09552 161.9
[M]+ 271.12030 165.6
[M]- 271.12140 165.6
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

patents stripe