CID 2828795

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

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)O)C(=O)C1)C
InChI
InChI=1S/C18H18N2O3/c1-18(2)7-13(22)16-14(8-18)23-17(20)12(9-19)15(16)10-3-5-11(21)6-4-10/h3-6,15,21H,7-8,20H2,1-2H3
InChIKey
FWLJJUOQZANESF-UHFFFAOYSA-N
Compound name
2-amino-4-(4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

310.13174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 176.6
[M+Na]+ 333.120958 188.2
[M-H]- 309.124464 182.3
[M+NH4]+ 328.165563 190.8
[M+K]+ 349.094898 181.6
[M+H-H2O]+ 293.129000 163.6
[M+HCOO]- 355.129941 190.7
[M+CH3COO]- 369.145591 217.9
[M+Na-2H]- 331.106406 178.8
[M]+ 310.13119142 170.1
[M]- 310.13228858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.