CID 6433520

Roletamida

Structural Information

Molecular Formula
C16H19NO4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/N2CC=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/b9-6+
InChIKey
QECAKYKTTYQVKX-RMKNXTFCSA-N
Compound name
(E)-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

2906
Patents

289.1314 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13868 166.2
[M+Na]+ 312.12062 173.5
[M-H]- 288.12412 171.6
[M+NH4]+ 307.16522 182.3
[M+K]+ 328.09456 171.1
[M+H-H2O]+ 272.12866 158.3
[M+HCOO]- 334.12960 188.1
[M+CH3COO]- 348.14525 201.0
[M+Na-2H]- 310.10607 166.5
[M]+ 289.13085 170.6
[M]- 289.13195 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.