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]+ 313.15468 172.2
[M+Na]+ 335.13662 181.4
[M-H]- 311.14012 173.7
[M+NH4]+ 330.18122 184.9
[M+K]+ 351.11056 173.4
[M+H-H2O]+ 295.14466 157.3
[M+HCOO]- 357.14560 183.0
[M+CH3COO]- 371.16125 210.2
[M+Na-2H]- 333.12207 170.9
[M]+ 312.14685 165.4
[M]- 312.14795 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.