CID 7464118

Heclin

Structural Information

Molecular Formula
C17H17NO3
SMILES
CCC1=CC=C(O1)/C=C/C(=O)NC2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C17H17NO3/c1-3-15-8-9-16(21-15)10-11-17(20)18-14-6-4-13(5-7-14)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)/b11-10+
InChIKey
SPTWXRJNCFIDRQ-ZHACJKMWSA-N
Compound name
(E)-N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

197
Patents

283.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 167.7
[M+Na]+ 306.11007 174.2
[M-H]- 282.11357 175.2
[M+NH4]+ 301.15467 183.6
[M+K]+ 322.08401 171.6
[M+H-H2O]+ 266.11811 160.5
[M+HCOO]- 328.11905 191.2
[M+CH3COO]- 342.13470 202.3
[M+Na-2H]- 304.09552 169.0
[M]+ 283.12030 170.1
[M]- 283.12140 170.1
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

patents stripe