CID 175154

72785-11-6

Structural Information

Molecular Formula
C19H21N3
SMILES
CCC1CCC(CC1)C2=CN=C(N=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C19H21N3/c1-2-14-3-7-16(8-4-14)18-12-21-19(22-13-18)17-9-5-15(11-20)6-10-17/h5-6,9-10,12-14,16H,2-4,7-8H2,1H3
InChIKey
YAZXDRDFNUEKBH-UHFFFAOYSA-N
Compound name
4-[5-(4-ethylcyclohexyl)pyrimidin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

291.17355 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.18083 175.4
[M+Na]+ 314.16277 189.9
[M+NH4]+ 309.20737 180.5
[M+K]+ 330.13671 177.4
[M-H]- 290.16627 173.8
[M+Na-2H]- 312.14822 181.8
[M]+ 291.17300 176.3
[M]- 291.17410 176.3
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

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