CID 85685632

N-[8-(heptafluoropropyl)-9h-purin-6-yl]acetamide

Structural Information

Molecular Formula
C10H6F7N5O
SMILES
CC(=O)NC1=NC=NC2=C1NC(=N2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H6F7N5O/c1-3(23)20-5-4-6(19-2-18-5)22-7(21-4)8(11,12)9(13,14)10(15,16)17/h2H,1H3,(H2,18,19,20,21,22,23)
InChIKey
MHGACOGUAGEXMU-UHFFFAOYSA-N
Compound name
N-[8-(1,1,2,2,3,3,3-heptafluoropropyl)-7H-purin-6-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

345.04605 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.05333 168.8
[M+Na]+ 368.03527 180.0
[M-H]- 344.03877 159.7
[M+NH4]+ 363.07987 178.7
[M+K]+ 384.00921 174.4
[M+H-H2O]+ 328.04331 156.0
[M+HCOO]- 390.04425 176.3
[M+CH3COO]- 404.05990 208.8
[M+Na-2H]- 366.02072 174.3
[M]+ 345.04550 160.3
[M]- 345.04660 160.3
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

patents stripe