CID 24909

Roletamide

Structural Information

Molecular Formula
C16H19NO4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C=CN2CC=CC2
InChI
InChI=1S/C16H19NO4/c1-19-14-10-12(11-15(20-2)16(14)21-3)13(18)6-9-17-7-4-5-8-17/h4-6,9-11H,7-8H2,1-3H3
InChIKey
QECAKYKTTYQVKX-UHFFFAOYSA-N
Compound name
3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2922
Patents

289.1314 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 166.2
[M+Na]+ 312.120618 173.5
[M-H]- 288.124124 171.6
[M+NH4]+ 307.165223 182.3
[M+K]+ 328.094558 171.1
[M+H-H2O]+ 272.128660 158.3
[M+HCOO]- 334.129601 188.1
[M+CH3COO]- 348.145251 201.0
[M+Na-2H]- 310.106066 166.5
[M]+ 289.13085142 170.6
[M]- 289.13194858 170.6
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

No patent data available for this compound.