CID 175153

72785-10-5

Structural Information

Molecular Formula
C24H31N3
SMILES
CCCCCCCC1CCC(CC1)C2=CN=C(N=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C24H31N3/c1-2-3-4-5-6-7-19-8-12-21(13-9-19)23-17-26-24(27-18-23)22-14-10-20(16-25)11-15-22/h10-11,14-15,17-19,21H,2-9,12-13H2,1H3
InChIKey
VJMNQADPCKONIA-UHFFFAOYSA-N
Compound name
4-[5-(4-heptylcyclohexyl)pyrimidin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

361.2518 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.25908 188.8
[M+Na]+ 384.24102 194.7
[M-H]- 360.24452 191.7
[M+NH4]+ 379.28562 196.7
[M+K]+ 400.21496 185.5
[M+H-H2O]+ 344.24906 170.8
[M+HCOO]- 406.25000 200.8
[M+CH3COO]- 420.26565 194.9
[M+Na-2H]- 382.22647 188.6
[M]+ 361.25125 181.0
[M]- 361.25235 181.0
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