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
2
Annotation Hits

3
References

200
Patents

251.14224 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.149516 158.1
[M+Na]+ 274.131458 167.5
[M-H]- 250.134964 160.1
[M+NH4]+ 269.176063 170.7
[M+K]+ 290.105398 161.4
[M+H-H2O]+ 234.139500 142.1
[M+HCOO]- 296.140441 175.3
[M+CH3COO]- 310.156091 207.4
[M+Na-2H]- 272.116906 163.1
[M]+ 251.14169142 153.9
[M]- 251.14278858 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