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]+ 318.14885 183.2
[M+Na]+ 340.13079 194.5
[M-H]- 316.13429 189.5
[M+NH4]+ 335.17539 200.6
[M+K]+ 356.10473 185.0
[M+H-H2O]+ 300.13883 169.7
[M+HCOO]- 362.13977 200.7
[M+CH3COO]- 376.15542 216.4
[M+Na-2H]- 338.11624 183.9
[M]+ 317.14102 179.5
[M]- 317.14212 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.