CID 16074500

Schembl19767651

Structural Information

Molecular Formula
C25H21N7
SMILES
CCC1=NC2=CN=C(N=C2N1C3=C(C=C(C=C3C)/C=C/C#N)C)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C25H21N7/c1-4-22-30-21-15-28-25(29-20-9-7-18(14-27)8-10-20)31-24(21)32(22)23-16(2)12-19(6-5-11-26)13-17(23)3/h5-10,12-13,15H,4H2,1-3H3,(H,28,29,31)/b6-5+
InChIKey
NRQUHYPMNXUCFR-AATRIKPKSA-N
Compound name
4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-ethylpurin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.18585 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19313 202.3
[M+Na]+ 442.17507 212.6
[M-H]- 418.17857 202.7
[M+NH4]+ 437.21967 205.7
[M+K]+ 458.14901 202.2
[M+H-H2O]+ 402.18311 181.3
[M+HCOO]- 464.18405 210.2
[M+CH3COO]- 478.19970 205.1
[M+Na-2H]- 440.16052 199.8
[M]+ 419.18530 194.8
[M]- 419.18640 194.8
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