CID 5271740

Chembl51845

Structural Information

Molecular Formula
C16H16F3N5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)CO)C(F)(F)F
InChI
InChI=1S/C16H16F3N5O/c1-23(2)13-12-14(22-15(21-13)16(17,18)19)24(9-20-12)7-10-3-5-11(8-25)6-4-10/h3-6,9,25H,7-8H2,1-2H3
InChIKey
SXTLMSKAMPKXQZ-UHFFFAOYSA-N
Compound name
[4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13798 180.8
[M+Na]+ 374.11992 191.8
[M-H]- 350.12342 180.7
[M+NH4]+ 369.16452 191.4
[M+K]+ 390.09386 185.8
[M+H-H2O]+ 334.12796 168.3
[M+HCOO]- 396.12890 196.4
[M+CH3COO]- 410.14455 216.3
[M+Na-2H]- 372.10537 184.6
[M]+ 351.13015 181.5
[M]- 351.13125 181.5
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.