CID 92411

Pacpx

Structural Information

Molecular Formula
C17H20ClN5O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=C(C=C(C=C3)Cl)N
InChI
InChI=1S/C17H20ClN5O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)
InChIKey
SENJBFBVCXOUFE-UHFFFAOYSA-N
Compound name
8-(2-amino-4-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

53
Patents

361.13055 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13783 186.9
[M+Na]+ 384.11977 200.4
[M-H]- 360.12327 189.2
[M+NH4]+ 379.16437 197.8
[M+K]+ 400.09371 191.6
[M+H-H2O]+ 344.12781 177.6
[M+HCOO]- 406.12875 201.5
[M+CH3COO]- 420.14440 197.1
[M+Na-2H]- 382.10522 187.7
[M]+ 361.13000 192.6
[M]- 361.13110 192.6
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

patents stripe