CID 16074505

Schembl19775696

Structural Information

Molecular Formula
C21H12ClFN8
SMILES
C1=CC(=CC=C1C#N)NC2=NC=C3C(=N2)N(C(=N3)N)C4=C(C=C(C=C4Cl)/C=C/C#N)F
InChI
InChI=1S/C21H12ClFN8/c22-15-8-13(2-1-7-24)9-16(23)18(15)31-19-17(29-20(31)26)11-27-21(30-19)28-14-5-3-12(10-25)4-6-14/h1-6,8-9,11H,(H2,26,29)(H,27,28,30)/b2-1+
InChIKey
WVUTTZJKYMFRPV-OWOJBTEDSA-N
Compound name
4-[[8-amino-9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]purin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

430.08575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09303 199.3
[M+Na]+ 453.07497 210.5
[M-H]- 429.07847 198.5
[M+NH4]+ 448.11957 202.5
[M+K]+ 469.04891 200.0
[M+H-H2O]+ 413.08301 178.3
[M+HCOO]- 475.08395 204.7
[M+CH3COO]- 489.09960 202.0
[M+Na-2H]- 451.06042 197.3
[M]+ 430.08520 190.9
[M]- 430.08630 190.9
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

patents stripe