CID 121448097

Kaj2ck6zye

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
2
Annotation Hits

0
References

27
Patents

416.17496 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18224 210.6
[M+Na]+ 439.16418 220.6
[M-H]- 415.16768 212.8
[M+NH4]+ 434.20878 214.6
[M+K]+ 455.13812 209.7
[M+H-H2O]+ 399.17222 191.1
[M+HCOO]- 461.17316 219.2
[M+CH3COO]- 475.18881 213.2
[M+Na-2H]- 437.14963 208.4
[M]+ 416.17441 200.6
[M]- 416.17551 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