CID 5270792

4-[[4-[4-[(e)-2-cyanoprop-1-enyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C22H17N5O
SMILES
CC1=C(C=CC(=C1)/C=C(\C)/C#N)OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H17N5O/c1-15(13-23)11-18-5-8-20(16(2)12-18)28-21-9-10-25-22(27-21)26-19-6-3-17(14-24)4-7-19/h3-12H,1-2H3,(H,25,26,27)/b15-11+
InChIKey
BXGNNGABTATCMY-RVDMUPIBSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoprop-1-enyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 194.0
[M+Na]+ 390.13252 202.6
[M-H]- 366.13602 196.1
[M+NH4]+ 385.17712 198.7
[M+K]+ 406.10646 194.7
[M+H-H2O]+ 350.14056 174.3
[M+HCOO]- 412.14150 203.3
[M+CH3COO]- 426.15715 197.5
[M+Na-2H]- 388.11797 192.8
[M]+ 367.14275 184.8
[M]- 367.14385 184.8
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

No patent data available for this compound.