CID 3006626

Peemmp

Structural Information

Molecular Formula
C10H15N4O4PS
SMILES
CC1=C2C(=NC(=S)N1)N(C=N2)CCOCCP(=O)(O)O
InChI
InChI=1S/C10H15N4O4PS/c1-7-8-9(13-10(20)12-7)14(6-11-8)2-3-18-4-5-19(15,16)17/h6H,2-5H2,1H3,(H,12,13,20)(H2,15,16,17)
InChIKey
NBYNTUMXHYGVKJ-UHFFFAOYSA-N
Compound name
2-[2-(6-methyl-2-sulfanylidene-1H-purin-9-yl)ethoxy]ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.05518 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06246 169.0
[M+Na]+ 341.04440 178.8
[M-H]- 317.04790 164.4
[M+NH4]+ 336.08900 180.3
[M+K]+ 357.01834 174.0
[M+H-H2O]+ 301.05244 159.9
[M+HCOO]- 363.05338 185.2
[M+CH3COO]- 377.06903 196.7
[M+Na-2H]- 339.02985 169.0
[M]+ 318.05463 174.1
[M]- 318.05573 174.1
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.