CID 1084957

478253-13-3

Structural Information

Molecular Formula
C18H20ClN5O2
SMILES
CC1=CC=C(C=C1)NC2=NC3=C(N2C/C=C(\C)/Cl)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H20ClN5O2/c1-11-5-7-13(8-6-11)20-17-21-15-14(24(17)10-9-12(2)19)16(25)23(4)18(26)22(15)3/h5-9H,10H2,1-4H3,(H,20,21)/b12-9+
InChIKey
AGPXDKZLKIFABY-FMIVXFBMSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

373.13055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13783 189.5
[M+Na]+ 396.11977 203.0
[M-H]- 372.12327 193.6
[M+NH4]+ 391.16437 200.7
[M+K]+ 412.09371 195.0
[M+H-H2O]+ 356.12781 179.9
[M+HCOO]- 418.12875 205.0
[M+CH3COO]- 432.14440 221.3
[M+Na-2H]- 394.10522 190.2
[M]+ 373.13000 197.0
[M]- 373.13110 197.0
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.