CID 16723682

4-[[4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-phenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C22H17N5S
SMILES
CC1=CC(=CC(=C1SC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
InChI
InChI=1S/C22H17N5S/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
UGYNVAFJUMDDSD-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.12045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12773 199.9
[M+Na]+ 406.10967 210.1
[M-H]- 382.11317 203.3
[M+NH4]+ 401.15427 205.4
[M+K]+ 422.08361 201.8
[M+H-H2O]+ 366.11771 181.2
[M+HCOO]- 428.11865 206.5
[M+CH3COO]- 442.13430 203.7
[M+Na-2H]- 404.09512 197.5
[M]+ 383.11990 192.3
[M]- 383.12100 192.3
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

No patent data available for this compound.