CID 3058071

Brn 5591474

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C1CCCN(CCC1)CC#CCON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H22N2O3/c22-18-16-10-4-5-11-17(16)19(23)21(18)24-15-9-8-14-20-12-6-2-1-3-7-13-20/h4-5,10-11H,1-3,6-7,12-15H2
InChIKey
YUWAPUDCCDLAIU-UHFFFAOYSA-N
Compound name
2-[4-(azocan-1-yl)but-2-ynoxy]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.170336 169.0
[M+Na]+ 349.152278 174.0
[M-H]- 325.155784 169.6
[M+NH4]+ 344.196883 174.4
[M+K]+ 365.126218 171.2
[M+H-H2O]+ 309.160320 161.2
[M+HCOO]- 371.161261 173.4
[M+CH3COO]- 385.176911 171.4
[M+Na-2H]- 347.137726 166.0
[M]+ 326.16251142 165.3
[M]- 326.16360858 165.3
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.