CID 25115207

4-(5-methyl-4-(naphthalen-2-ylthio)pyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C22H16N4S
SMILES
CC1=CN=C(N=C1SC2=CC3=CC=CC=C3C=C2)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H16N4S/c1-15-14-24-22(25-19-9-6-16(13-23)7-10-19)26-21(15)27-20-11-8-17-4-2-3-5-18(17)12-20/h2-12,14H,1H3,(H,24,25,26)
InChIKey
FIUDPLVWCXBNMX-UHFFFAOYSA-N
Compound name
4-[(5-methyl-4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.10956 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11684 193.8
[M+Na]+ 391.09878 205.2
[M-H]- 367.10228 199.1
[M+NH4]+ 386.14338 202.9
[M+K]+ 407.07272 194.5
[M+H-H2O]+ 351.10682 176.9
[M+HCOO]- 413.10776 206.0
[M+CH3COO]- 427.12341 201.4
[M+Na-2H]- 389.08423 197.0
[M]+ 368.10901 189.7
[M]- 368.11011 189.7
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.