CID 3085839

Trans-4-(5-(4-pentylcyclohexyl)-2-pyrimidinyl)benzonitrile

Structural Information

Molecular Formula
C22H27N3
SMILES
CCCCCC1CCC(CC1)C2=CN=C(N=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H27N3/c1-2-3-4-5-17-6-10-19(11-7-17)21-15-24-22(25-16-21)20-12-8-18(14-23)9-13-20/h8-9,12-13,15-17,19H,2-7,10-11H2,1H3
InChIKey
XIXOFKHADLKBQN-UHFFFAOYSA-N
Compound name
4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

333.2205 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.22778 181.4
[M+Na]+ 356.20972 188.1
[M-H]- 332.21322 184.6
[M+NH4]+ 351.25432 190.4
[M+K]+ 372.18366 179.4
[M+H-H2O]+ 316.21776 163.7
[M+HCOO]- 378.21870 194.0
[M+CH3COO]- 392.23435 188.3
[M+Na-2H]- 354.19517 182.2
[M]+ 333.21995 173.0
[M]- 333.22105 173.0
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

patents stripe