CID 137224723

441349-84-4

Structural Information

Molecular Formula
C11H13Cl2N5O3
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COC(CCl)CCl
InChI
InChI=1S/C11H13Cl2N5O3/c1-6(19)15-11-16-9-8(10(20)17-11)14-4-18(9)5-21-7(2-12)3-13/h4,7H,2-3,5H2,1H3,(H2,15,16,17,19,20)
InChIKey
KGLPUKRKISTRSH-UHFFFAOYSA-N
Compound name
N-[9-(1,3-dichloropropan-2-yloxymethyl)-6-oxo-1H-purin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.03955 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04683 167.0
[M+Na]+ 356.02877 177.7
[M-H]- 332.03227 165.3
[M+NH4]+ 351.07337 178.9
[M+K]+ 372.00271 172.1
[M+H-H2O]+ 316.03681 159.1
[M+HCOO]- 378.03775 176.4
[M+CH3COO]- 392.05340 205.3
[M+Na-2H]- 354.01422 170.3
[M]+ 333.03900 173.4
[M]- 333.04010 173.4
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.