CID 3033184

60548-42-7

Structural Information

Molecular Formula
C17H21NO4
SMILES
C/C(=C(/C)\C(=O)NCC#C)/C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C17H21NO4/c1-7-8-18-17(19)12(3)11(2)13-9-14(20-4)16(22-6)15(10-13)21-5/h1,9-10H,8H2,2-6H3,(H,18,19)/b12-11+
InChIKey
LBSHOIJBDGHOHR-VAWYXSNFSA-N
Compound name
(E)-2-methyl-N-prop-2-ynyl-3-(3,4,5-trimethoxyphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 171.7
[M+Na]+ 326.13628 179.8
[M-H]- 302.13978 173.7
[M+NH4]+ 321.18088 185.0
[M+K]+ 342.11022 177.0
[M+H-H2O]+ 286.14432 159.0
[M+HCOO]- 348.14526 187.4
[M+CH3COO]- 362.16091 215.1
[M+Na-2H]- 324.12173 169.8
[M]+ 303.14651 170.5
[M]- 303.14761 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.