CID 210976

1,3-indandione, 2-benzyl-2-(4-(dimethylamino)-2-butynyl)-, hydrochloride

Structural Information

Molecular Formula
C22H21NO2
SMILES
CN(C)CC#CCC1(C(=O)C2=CC=CC=C2C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C22H21NO2/c1-23(2)15-9-8-14-22(16-17-10-4-3-5-11-17)20(24)18-12-6-7-13-19(18)21(22)25/h3-7,10-13H,14-16H2,1-2H3
InChIKey
VZDPMQLJTGCRCC-UHFFFAOYSA-N
Compound name
2-benzyl-2-[4-(dimethylamino)but-2-ynyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16451 180.2
[M+Na]+ 354.14645 192.6
[M+NH4]+ 349.19105 185.9
[M+K]+ 370.12039 180.9
[M-H]- 330.14995 176.5
[M+Na-2H]- 352.13190 184.6
[M]+ 331.15668 180.2
[M]- 331.15778 180.2
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.