CID 3006623

Pmemmp

Structural Information

Molecular Formula
C9H13N4O4PS
SMILES
CC1=C2C(=NC(=S)N1)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C9H13N4O4PS/c1-6-7-8(12-9(19)11-6)13(4-10-7)2-3-17-5-18(14,15)16/h4H,2-3,5H2,1H3,(H,11,12,19)(H2,14,15,16)
InChIKey
VPSSFDCPIVDSOW-UHFFFAOYSA-N
Compound name
2-(6-methyl-2-sulfanylidene-1H-purin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.03952 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04680 164.7
[M+Na]+ 327.02874 175.0
[M-H]- 303.03224 160.2
[M+NH4]+ 322.07334 176.6
[M+K]+ 343.00268 170.3
[M+H-H2O]+ 287.03678 155.8
[M+HCOO]- 349.03772 181.2
[M+CH3COO]- 363.05337 193.7
[M+Na-2H]- 325.01419 165.1
[M]+ 304.03897 169.4
[M]- 304.04007 169.4
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.