CID 387074

Nsc680464

Structural Information

Molecular Formula
C14H15ClN4O3
SMILES
COC(=O)OCC1CCC(C=C1)N2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C14H15ClN4O3/c1-21-14(20)22-6-9-2-4-10(5-3-9)19-8-18-11-12(15)16-7-17-13(11)19/h2,4,7-10H,3,5-6H2,1H3
InChIKey
FPWHDKMCQCAPIW-UHFFFAOYSA-N
Compound name
[4-(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

322.08328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09056 170.7
[M+Na]+ 345.07250 180.7
[M-H]- 321.07600 173.2
[M+NH4]+ 340.11710 183.1
[M+K]+ 361.04644 175.9
[M+H-H2O]+ 305.08054 160.5
[M+HCOO]- 367.08148 183.8
[M+CH3COO]- 381.09713 181.2
[M+Na-2H]- 343.05795 174.1
[M]+ 322.08273 175.7
[M]- 322.08383 175.7
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.