CID 5423856

478253-00-8

Structural Information

Molecular Formula
C15H16ClN5O3
SMILES
C/C(=C\CN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)NC2=O)C)/Cl
InChI
InChI=1S/C15H16ClN5O3/c1-9(16)5-6-21-11-12(20(2)15(23)19-13(11)22)18-14(21)17-8-10-4-3-7-24-10/h3-5,7H,6,8H2,1-2H3,(H,17,18)(H,19,22,23)/b9-5+
InChIKey
CTDOVSIQFJCNMK-WEVVVXLNSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09418 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10146 180.5
[M+Na]+ 372.08340 192.6
[M-H]- 348.08690 184.1
[M+NH4]+ 367.12800 191.9
[M+K]+ 388.05734 186.7
[M+H-H2O]+ 332.09144 171.9
[M+HCOO]- 394.09238 195.7
[M+CH3COO]- 408.10803 191.3
[M+Na-2H]- 370.06885 181.2
[M]+ 349.09363 187.0
[M]- 349.09473 187.0
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.