CID 11503970

4-[[5-(benzofuran-2-yl)-4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C30H22N6O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CC4=CC=CC=C4O3)NC5=CC=C(C=C5)C#N)C)/C=C/C#N
InChI
InChI=1S/C30H22N6O/c1-19-14-22(6-5-13-31)15-20(2)28(19)35-29-25(27-16-23-7-3-4-8-26(23)37-27)18-33-30(36-29)34-24-11-9-21(17-32)10-12-24/h3-12,14-16,18H,1-2H3,(H2,33,34,35,36)/b6-5+
InChIKey
LMZFQHRVWZIOGQ-AATRIKPKSA-N
Compound name
4-[[5-(1-benzofuran-2-yl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.18552 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.19280 223.1
[M+Na]+ 505.17474 233.7
[M-H]- 481.17824 226.7
[M+NH4]+ 500.21934 225.1
[M+K]+ 521.14868 221.8
[M+H-H2O]+ 465.18278 202.2
[M+HCOO]- 527.18372 232.4
[M+CH3COO]- 541.19937 225.2
[M+Na-2H]- 503.16019 220.1
[M]+ 482.18497 215.2
[M]- 482.18607 215.2
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

No patent data available for this compound.