CID 199269

3921-97-9

Structural Information

Molecular Formula
C16H16N2O2
SMILES
C1CCN(C1)CC#CCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H16N2O2/c19-15-13-7-1-2-8-14(13)16(20)18(15)12-6-5-11-17-9-3-4-10-17/h1-2,7-8H,3-4,9-12H2
InChIKey
FLZKUBUNEBRGJS-UHFFFAOYSA-N
Compound name
2-(4-pyrrolidin-1-ylbut-2-ynyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.1212 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 163.4
[M+Na]+ 291.11042 173.6
[M-H]- 267.11392 165.3
[M+NH4]+ 286.15502 179.3
[M+K]+ 307.08436 165.4
[M+H-H2O]+ 251.11846 149.0
[M+HCOO]- 313.11940 176.7
[M+CH3COO]- 327.13505 172.8
[M+Na-2H]- 289.09587 161.8
[M]+ 268.12065 156.5
[M]- 268.12175 156.5
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

patents stripe