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]+ 313.15468 170.3
[M+Na]+ 335.13662 177.6
[M-H]- 311.14012 172.8
[M+NH4]+ 330.18122 182.0
[M+K]+ 351.11056 173.2
[M+H-H2O]+ 295.14466 155.8
[M+HCOO]- 357.14560 181.0
[M+CH3COO]- 371.16125 177.9
[M+Na-2H]- 333.12207 169.5
[M]+ 312.14685 160.9
[M]- 312.14795 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.