CID 11595988

Chembl197832

Structural Information

Molecular Formula
C15H16FN6O3P
SMILES
C1C2=C(C=CC=C2F)NP(=O)(O1)COCCN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C15H16FN6O3P/c16-11-2-1-3-12-10(11)6-25-26(23,21-12)9-24-5-4-22-8-20-13-14(17)18-7-19-15(13)22/h1-3,7-8H,4-6,9H2,(H,21,23)(H2,17,18,19)
InChIKey
BXLGWHJTULIGEH-UHFFFAOYSA-N
Compound name
9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.10056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10784 185.4
[M+Na]+ 401.08978 194.9
[M-H]- 377.09328 184.5
[M+NH4]+ 396.13438 193.7
[M+K]+ 417.06372 190.0
[M+H-H2O]+ 361.09782 170.8
[M+HCOO]- 423.09876 203.5
[M+CH3COO]- 437.11441 193.4
[M+Na-2H]- 399.07523 187.3
[M]+ 378.10001 185.8
[M]- 378.10111 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.