CID 108847

59855-05-9

Structural Information

Molecular Formula
C16H17N3
SMILES
CCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H17N3/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,11-12H,2-5H2,1H3
InChIKey
RGONNDWSVOCREF-UHFFFAOYSA-N
Compound name
4-(5-pentylpyrimidin-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

227
Patents

251.14224 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14952 158.1
[M+Na]+ 274.13146 167.5
[M-H]- 250.13496 160.1
[M+NH4]+ 269.17606 170.7
[M+K]+ 290.10540 161.4
[M+H-H2O]+ 234.13950 142.1
[M+HCOO]- 296.14044 175.3
[M+CH3COO]- 310.15609 207.4
[M+Na-2H]- 272.11691 163.1
[M]+ 251.14169 153.9
[M]- 251.14279 153.9
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

patents stripe