CID 2737879

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

Structural Information

Molecular Formula
C18H18N2O2
SMILES
CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=CC=C3)C(=O)C1)C
InChI
InChI=1S/C18H18N2O2/c1-18(2)8-13(21)16-14(9-18)22-17(20)12(10-19)15(16)11-6-4-3-5-7-11/h3-7,15H,8-9,20H2,1-2H3
InChIKey
DBEOMZGGGVXFHZ-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

13
Patents

294.13684 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 172.8
[M+Na]+ 317.12606 184.2
[M-H]- 293.12956 179.3
[M+NH4]+ 312.17066 188.0
[M+K]+ 333.10000 177.3
[M+H-H2O]+ 277.13410 159.3
[M+HCOO]- 339.13504 188.1
[M+CH3COO]- 353.15069 182.8
[M+Na-2H]- 315.11151 175.8
[M]+ 294.13629 166.1
[M]- 294.13739 166.1
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