CID 6478571

R312924

Structural Information

Molecular Formula
C22H17N5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
InChI
InChI=1S/C22H17N5O/c1-15-12-18(4-3-10-23)13-16(2)21(15)28-20-9-11-25-22(27-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H,25,26,27)/b4-3+
InChIKey
BGENJZQFMWOTKT-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

367.1433 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15058 192.9
[M+Na]+ 390.13252 202.3
[M-H]- 366.13602 195.3
[M+NH4]+ 385.17712 197.9
[M+K]+ 406.10646 194.2
[M+H-H2O]+ 350.14056 173.4
[M+HCOO]- 412.14150 202.9
[M+CH3COO]- 426.15715 196.9
[M+Na-2H]- 388.11797 192.1
[M]+ 367.14275 184.5
[M]- 367.14385 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe