CID 16074132

2-[(e)-4-(6-chloropurin-9-yl)but-2-enyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C17H12ClN5O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C/C=C/CN3C=NC4=C3N=CN=C4Cl
InChI
InChI=1S/C17H12ClN5O2/c18-14-13-15(20-9-19-14)22(10-21-13)7-3-4-8-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-6,9-10H,7-8H2/b4-3+
InChIKey
UBTFIQLPHCQJEG-ONEGZZNKSA-N
Compound name
2-[(E)-4-(6-chloropurin-9-yl)but-2-enyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.06796 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07524 183.4
[M+Na]+ 376.05718 196.7
[M-H]- 352.06068 186.5
[M+NH4]+ 371.10178 196.1
[M+K]+ 392.03112 188.5
[M+H-H2O]+ 336.06522 172.9
[M+HCOO]- 398.06616 196.9
[M+CH3COO]- 412.08181 193.8
[M+Na-2H]- 374.04263 184.5
[M]+ 353.06741 189.3
[M]- 353.06851 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.