CID 210964

2-phenyl-2-(delta-dimethylaminobutynyl)indan-1,3-dione hydrochloride

Structural Information

Molecular Formula
C21H19NO2
SMILES
CN(C)CC#CCC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C21H19NO2/c1-22(2)15-9-8-14-21(16-10-4-3-5-11-16)19(23)17-12-6-7-13-18(17)20(21)24/h3-7,10-13H,14-15H2,1-2H3
InChIKey
BKXOPGKPWMTTIQ-UHFFFAOYSA-N
Compound name
2-[4-(dimethylamino)but-2-ynyl]-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14157 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14885 176.1
[M+Na]+ 340.13079 188.7
[M+NH4]+ 335.17539 182.0
[M+K]+ 356.10473 177.2
[M-H]- 316.13429 172.4
[M+Na-2H]- 338.11624 180.8
[M]+ 317.14102 176.2
[M]- 317.14212 176.2
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.