CID 3043546

55680-86-9

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CN(C)CC#CCC1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C21H22N2O2/c1-22(2)12-4-3-5-14-6-10-17(11-7-14)23-20(24)18-15-8-9-16(13-15)19(18)21(23)25/h6-11,15-16,18-19H,5,12-13H2,1-2H3
InChIKey
GQJCJBSHXYEJOI-UHFFFAOYSA-N
Compound name
4-[4-[4-(dimethylamino)but-2-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.16812 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.175396 186.2
[M+Na]+ 357.157338 197.1
[M-H]- 333.160844 190.9
[M+NH4]+ 352.201943 204.7
[M+K]+ 373.131278 187.2
[M+H-H2O]+ 317.165380 173.8
[M+HCOO]- 379.166321 200.8
[M+CH3COO]- 393.181971 195.4
[M+Na-2H]- 355.142786 181.8
[M]+ 334.16757142 183.1
[M]- 334.16866858 183.1
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.