CID 3058070

74484-69-8

Structural Information

Molecular Formula
C18H20N2O3
SMILES
C1CCCN(CC1)CC#CCON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H20N2O3/c21-17-15-9-3-4-10-16(15)18(22)20(17)23-14-8-7-13-19-11-5-1-2-6-12-19/h3-4,9-10H,1-2,5-6,11-14H2
InChIKey
DWMJZELMNHSXAW-UHFFFAOYSA-N
Compound name
2-[4-(azepan-1-yl)but-2-ynoxy]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 170.3
[M+Na]+ 335.136618 177.6
[M-H]- 311.140124 172.8
[M+NH4]+ 330.181223 182.0
[M+K]+ 351.110558 173.2
[M+H-H2O]+ 295.144660 155.8
[M+HCOO]- 357.145601 181.0
[M+CH3COO]- 371.161251 177.9
[M+Na-2H]- 333.122066 169.5
[M]+ 312.14685142 160.9
[M]- 312.14794858 160.9
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.