CID 2818305

333779-45-6

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC4=C(C=C3)OCO4)C#N
InChI
InChI=1S/C20H20N2O3/c1-11-13(9-21)18(12-4-5-16-17(6-12)25-10-24-16)19-14(22-11)7-20(2,3)8-15(19)23/h4-6,18,22H,7-8,10H2,1-3H3
InChIKey
YRVJWAPWCXECOV-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1474 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 179.1
[M+Na]+ 359.13662 191.5
[M-H]- 335.14012 184.6
[M+NH4]+ 354.18122 192.8
[M+K]+ 375.11056 183.4
[M+H-H2O]+ 319.14466 165.4
[M+HCOO]- 381.14560 189.3
[M+CH3COO]- 395.16125 188.4
[M+Na-2H]- 357.12207 180.7
[M]+ 336.14685 173.9
[M]- 336.14795 173.9
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.