CID 209204

19446-29-8

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C1CCCN(CC1)CC#CCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H20N2O2/c21-17-15-9-3-4-10-16(15)18(22)20(17)14-8-7-13-19-11-5-1-2-6-12-19/h3-4,9-10H,1-2,5-6,11-14H2
InChIKey
DFLMLAHVRYYRMV-UHFFFAOYSA-N
Compound name
2-[4-(azepan-1-yl)but-2-ynyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 168.3
[M+Na]+ 319.14169 175.7
[M-H]- 295.14519 170.8
[M+NH4]+ 314.18629 180.6
[M+K]+ 335.11563 170.6
[M+H-H2O]+ 279.14973 153.8
[M+HCOO]- 341.15067 178.8
[M+CH3COO]- 355.16632 176.0
[M+Na-2H]- 317.12714 167.3
[M]+ 296.15192 157.7
[M]- 296.15302 157.7
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.