CID 5271930

125802-45-1

Structural Information

Molecular Formula
C19H13ClF3N5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C19H13ClF3N5/c20-18-26-16(25-14-8-6-13(7-9-14)19(21,22)23)15-17(27-18)28(11-24-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,26,27)
InChIKey
KGBLPVPGCZAJQY-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.08115 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08843 191.2
[M+Na]+ 426.07037 203.2
[M-H]- 402.07387 193.6
[M+NH4]+ 421.11497 199.9
[M+K]+ 442.04431 193.2
[M+H-H2O]+ 386.07841 176.9
[M+HCOO]- 448.07935 202.8
[M+CH3COO]- 462.09500 200.0
[M+Na-2H]- 424.05582 196.1
[M]+ 403.08060 191.9
[M]- 403.08170 191.9
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.