CID 612574

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

Structural Information

Molecular Formula
C17H17N3O2
SMILES
CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CN=CC=C3)C(=O)C1)C
InChI
InChI=1S/C17H17N3O2/c1-17(2)6-12(21)15-13(7-17)22-16(19)11(8-18)14(15)10-4-3-5-20-9-10/h3-5,9,14H,6-7,19H2,1-2H3
InChIKey
UKFATYADHHPKQM-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

295.13208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13936 171.2
[M+Na]+ 318.12130 182.6
[M-H]- 294.12480 176.3
[M+NH4]+ 313.16590 185.0
[M+K]+ 334.09524 176.1
[M+H-H2O]+ 278.12934 156.7
[M+HCOO]- 340.13028 185.5
[M+CH3COO]- 354.14593 180.8
[M+Na-2H]- 316.10675 174.7
[M]+ 295.13153 164.5
[M]- 295.13263 164.5
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