CID 16074502

Schembl19775695

Structural Information

Molecular Formula
C21H11ClFN7
SMILES
C1=CC(=CC=C1C#N)NC2=NC=C3C(=N2)N(C=N3)C4=C(C=C(C=C4Cl)/C=C/C#N)F
InChI
InChI=1S/C21H11ClFN7/c22-16-8-14(2-1-7-24)9-17(23)19(16)30-12-27-18-11-26-21(29-20(18)30)28-15-5-3-13(10-25)4-6-15/h1-6,8-9,11-12H,(H,26,28,29)/b2-1+
InChIKey
BKIZZUISYLYYLV-OWOJBTEDSA-N
Compound name
4-[[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

415.07486 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08214 194.2
[M+Na]+ 438.06408 205.8
[M-H]- 414.06758 193.5
[M+NH4]+ 433.10868 198.0
[M+K]+ 454.03802 194.6
[M+H-H2O]+ 398.07212 172.9
[M+HCOO]- 460.07306 199.4
[M+CH3COO]- 474.08871 197.3
[M+Na-2H]- 436.04953 193.0
[M]+ 415.07431 186.5
[M]- 415.07541 186.5
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