CID 3058068

Brn 5586065

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC1CCCCN1CC#CCON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H20N2O3/c1-14-8-4-5-11-19(14)12-6-7-13-23-20-17(21)15-9-2-3-10-16(15)18(20)22/h2-3,9-10,14H,4-5,8,11-13H2,1H3
InChIKey
CJCZZSQPDRODAT-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpiperidin-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 172.2
[M+Na]+ 335.136618 181.4
[M-H]- 311.140124 173.7
[M+NH4]+ 330.181223 184.9
[M+K]+ 351.110558 173.4
[M+H-H2O]+ 295.144660 157.3
[M+HCOO]- 357.145601 183.0
[M+CH3COO]- 371.161251 210.2
[M+Na-2H]- 333.122066 170.9
[M]+ 312.14685142 165.4
[M]- 312.14794858 165.4
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.