CID 210976

22019-24-5

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]+ 332.164506 187.2
[M+Na]+ 354.146448 198.0
[M-H]- 330.149954 193.2
[M+NH4]+ 349.191053 204.0
[M+K]+ 370.120388 188.3
[M+H-H2O]+ 314.154490 173.5
[M+HCOO]- 376.155431 204.3
[M+CH3COO]- 390.171081 219.0
[M+Na-2H]- 352.131896 187.4
[M]+ 331.15668142 183.7
[M]- 331.15777858 183.7
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.