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

literature stripe

Patent stripe

patents stripe