CID 2779708

Ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4h-pyran-3-carboxylate

Structural Information

Molecular Formula
C16H16N2O3
SMILES
CCOC(=O)C1=C(OC(=C(C1C2=CC=CC=C2)C#N)N)C
InChI
InChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3
InChIKey
XTMWVOYEFHWDDN-UHFFFAOYSA-N
Compound name
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

284.1161 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12338 168.7
[M+Na]+ 307.10532 178.5
[M-H]- 283.10882 174.5
[M+NH4]+ 302.14992 181.3
[M+K]+ 323.07926 175.1
[M+H-H2O]+ 267.11336 154.5
[M+HCOO]- 329.11430 186.6
[M+CH3COO]- 343.12995 214.2
[M+Na-2H]- 305.09077 170.2
[M]+ 284.11555 164.9
[M]- 284.11665 164.9
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