CID 210964

22019-14-3

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]+ 318.148846 183.2
[M+Na]+ 340.130788 194.5
[M-H]- 316.134294 189.5
[M+NH4]+ 335.175393 200.6
[M+K]+ 356.104728 185.0
[M+H-H2O]+ 300.138830 169.7
[M+HCOO]- 362.139771 200.7
[M+CH3COO]- 376.155421 216.4
[M+Na-2H]- 338.116236 183.9
[M]+ 317.14102142 179.5
[M]- 317.14211858 179.5
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.