CID 2839584

2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C18H18N2O4
SMILES
CCOC1=C(C=CC(=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)O
InChI
InChI=1S/C18H18N2O4/c1-2-23-15-8-10(6-7-12(15)21)16-11(9-19)18(20)24-14-5-3-4-13(22)17(14)16/h6-8,16,21H,2-5,20H2,1H3
InChIKey
HUCLGTLOXLSOIP-UHFFFAOYSA-N
Compound name
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12665 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.133926 178.2
[M+Na]+ 349.115868 188.2
[M-H]- 325.119374 183.3
[M+NH4]+ 344.160473 189.7
[M+K]+ 365.089808 182.7
[M+H-H2O]+ 309.123910 164.3
[M+HCOO]- 371.124851 192.3
[M+CH3COO]- 385.140501 220.4
[M+Na-2H]- 347.101316 179.4
[M]+ 326.12610142 172.4
[M]- 326.12719858 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.