CID 11449993

857629-78-8

Structural Information

Molecular Formula
C15H17N3O5
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OC)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+
InChIKey
MAZRYCCTAIVEQP-IZZDOVSWSA-N
Compound name
(E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

319.11682 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.124096 178.0
[M+Na]+ 342.106038 184.6
[M-H]- 318.109544 180.8
[M+NH4]+ 337.150643 189.6
[M+K]+ 358.079978 179.5
[M+H-H2O]+ 302.114080 168.5
[M+HCOO]- 364.115021 196.8
[M+CH3COO]- 378.130671 215.2
[M+Na-2H]- 340.091486 178.2
[M]+ 319.11627142 174.1
[M]- 319.11736858 174.1
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