CID 121448097

1956373-71-9

Structural Information

Molecular Formula
C26H20N6
SMILES
CC1=CC(=CC(=C1C2=CC=CC3=C2N=C(N=C3N)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C26H20N6/c1-16-13-19(5-4-12-27)14-17(2)23(16)21-6-3-7-22-24(21)31-26(32-25(22)29)30-20-10-8-18(15-28)9-11-20/h3-11,13-14H,1-2H3,(H3,29,30,31,32)/b5-4+
InChIKey
HKETUZQMIFPGNG-SNAWJCMRSA-N
Compound name
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

416.17496 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.182236 210.6
[M+Na]+ 439.164178 220.6
[M-H]- 415.167684 212.8
[M+NH4]+ 434.208783 214.6
[M+K]+ 455.138118 209.7
[M+H-H2O]+ 399.172220 191.1
[M+HCOO]- 461.173161 219.2
[M+CH3COO]- 475.188811 213.2
[M+Na-2H]- 437.149626 208.4
[M]+ 416.17441142 200.6
[M]- 416.17550858 200.6
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