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]+ 332.16451 187.2
[M+Na]+ 354.14645 198.0
[M-H]- 330.14995 193.2
[M+NH4]+ 349.19105 204.0
[M+K]+ 370.12039 188.3
[M+H-H2O]+ 314.15449 173.5
[M+HCOO]- 376.15543 204.3
[M+CH3COO]- 390.17108 219.0
[M+Na-2H]- 352.13190 187.4
[M]+ 331.15668 183.7
[M]- 331.15778 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.