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

2
Patents

345.04605 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.053326 168.8
[M+Na]+ 368.035268 180.0
[M-H]- 344.038774 159.7
[M+NH4]+ 363.079873 178.7
[M+K]+ 384.009208 174.4
[M+H-H2O]+ 328.043310 156.0
[M+HCOO]- 390.044251 176.3
[M+CH3COO]- 404.059901 208.8
[M+Na-2H]- 366.020716 174.3
[M]+ 345.04550142 160.3
[M]- 345.04659858 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