CID 108846

59854-97-6

Structural Information

Molecular Formula
C18H21N3
SMILES
CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H21N3/c1-2-3-4-5-6-7-16-13-20-18(21-14-16)17-10-8-15(12-19)9-11-17/h8-11,13-14H,2-7H2,1H3
InChIKey
VSNGFYYRBATOTN-UHFFFAOYSA-N
Compound name
4-(5-heptylpyrimidin-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

279.17355 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.18083 165.8
[M+Na]+ 302.16277 174.4
[M-H]- 278.16627 167.4
[M+NH4]+ 297.20737 177.3
[M+K]+ 318.13671 167.8
[M+H-H2O]+ 262.17081 149.4
[M+HCOO]- 324.17175 182.4
[M+CH3COO]- 338.18740 212.7
[M+Na-2H]- 300.14822 169.9
[M]+ 279.17300 162.2
[M]- 279.17410 162.2
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