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]+ 335.17540 186.2
[M+Na]+ 357.15734 197.1
[M-H]- 333.16084 190.9
[M+NH4]+ 352.20194 204.7
[M+K]+ 373.13128 187.2
[M+H-H2O]+ 317.16538 173.8
[M+HCOO]- 379.16632 200.8
[M+CH3COO]- 393.18197 195.4
[M+Na-2H]- 355.14279 181.8
[M]+ 334.16757 183.1
[M]- 334.16867 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.