CID 25114987

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

Structural Information

Molecular Formula
C21H14N4S
SMILES
C1=CC=C2C=C(C=CC2=C1)SC3=NC(=NC=C3)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H14N4S/c22-14-15-5-8-18(9-6-15)24-21-23-12-11-20(25-21)26-19-10-7-16-3-1-2-4-17(16)13-19/h1-13H,(H,23,24,25)
InChIKey
UNYRJYADDCQOCT-UHFFFAOYSA-N
Compound name
4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.0939 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10118 189.0
[M+Na]+ 377.08312 200.1
[M-H]- 353.08662 194.1
[M+NH4]+ 372.12772 198.4
[M+K]+ 393.05706 189.4
[M+H-H2O]+ 337.09116 172.2
[M+HCOO]- 399.09210 201.5
[M+CH3COO]- 413.10775 196.7
[M+Na-2H]- 375.06857 193.4
[M]+ 354.09335 184.3
[M]- 354.09445 184.3
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.