CID 16074504

Schembl19775693

Structural Information

Molecular Formula
C23H18N8
SMILES
CC1=CC(=CC(=C1N2C3=NC(=NC=C3N=C2N)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C23H18N8/c1-14-10-17(4-3-9-24)11-15(2)20(14)31-21-19(29-22(31)26)13-27-23(30-21)28-18-7-5-16(12-25)6-8-18/h3-8,10-11,13H,1-2H3,(H2,26,29)(H,27,28,30)/b4-3+
InChIKey
WKSHTXYXOJEVKR-ONEGZZNKSA-N
Compound name
4-[[8-amino-9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]purin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

406.16544 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17272 201.5
[M+Na]+ 429.15466 211.5
[M-H]- 405.15816 201.7
[M+NH4]+ 424.19926 204.7
[M+K]+ 445.12860 201.8
[M+H-H2O]+ 389.16270 180.7
[M+HCOO]- 451.16364 209.9
[M+CH3COO]- 465.17929 204.1
[M+Na-2H]- 427.14011 199.3
[M]+ 406.16489 192.6
[M]- 406.16599 192.6
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