CID 387070

Nsc680460

Structural Information

Molecular Formula
C14H16ClN5O3
SMILES
COC(=O)OCC1CCC(C=C1)N2C=NC3=C2N=C(N=C3Cl)N
InChI
InChI=1S/C14H16ClN5O3/c1-22-14(21)23-6-8-2-4-9(5-3-8)20-7-17-10-11(15)18-13(16)19-12(10)20/h2,4,7-9H,3,5-6H2,1H3,(H2,16,18,19)
InChIKey
IJKCZUSLSSSVON-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-chloropurin-9-yl)cyclohex-2-en-1-yl]methyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.09418 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10146 175.1
[M+Na]+ 360.08340 185.0
[M-H]- 336.08690 177.6
[M+NH4]+ 355.12800 186.6
[M+K]+ 376.05734 180.0
[M+H-H2O]+ 320.09144 165.2
[M+HCOO]- 382.09238 188.6
[M+CH3COO]- 396.10803 185.2
[M+Na-2H]- 358.06885 177.5
[M]+ 337.09363 178.9
[M]- 337.09473 178.9
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.