CID 492765

4-pyrimidinecarbonitrile, 6-(methylamino)-2-[1-(2-naphthalenylthio)ethyl]-

Structural Information

Molecular Formula
C18H16N4S
SMILES
CC(C1=NC(=CC(=N1)NC)C#N)SC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C18H16N4S/c1-12(18-21-15(11-19)10-17(20-2)22-18)23-16-8-7-13-5-3-4-6-14(13)9-16/h3-10,12H,1-2H3,(H,20,21,22)
InChIKey
CWLBMDRUOFFSII-UHFFFAOYSA-N
Compound name
6-(methylamino)-2-(1-naphthalen-2-ylsulfanylethyl)pyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 179.0
[M+Na]+ 343.09878 189.4
[M-H]- 319.10228 182.3
[M+NH4]+ 338.14338 190.4
[M+K]+ 359.07272 181.5
[M+H-H2O]+ 303.10682 163.4
[M+HCOO]- 365.10776 190.6
[M+CH3COO]- 379.12341 187.4
[M+Na-2H]- 341.08423 181.9
[M]+ 320.10901 175.5
[M]- 320.11011 175.5
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.