CID 5468798

Nsc676493

Structural Information

Molecular Formula
C19H17IN2O3
SMILES
C1=CC=C(C=C1)CCCNC(=O)/C(=C/C2=CC(=C(C(=C2)I)O)O)/C#N
InChI
InChI=1S/C19H17IN2O3/c20-16-10-14(11-17(23)18(16)24)9-15(12-21)19(25)22-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11,23-24H,4,7-8H2,(H,22,25)/b15-9+
InChIKey
MVKUOKAPFPRHEP-OQLLNIDSSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxy-5-iodophenyl)-N-(3-phenylpropyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.02838 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03566 202.4
[M+Na]+ 471.01760 203.0
[M-H]- 447.02110 198.4
[M+NH4]+ 466.06220 208.2
[M+K]+ 486.99154 201.9
[M+H-H2O]+ 431.02564 184.9
[M+HCOO]- 493.02658 213.4
[M+CH3COO]- 507.04223 224.8
[M+Na-2H]- 469.00305 190.1
[M]+ 448.02783 193.6
[M]- 448.02893 193.6
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.