CID 575863

4-heptylbenzonitrile

Structural Information

Molecular Formula
C14H19N
SMILES
CCCCCCCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
InChIKey
XTIKBCXMOYZUMG-UHFFFAOYSA-N
Compound name
4-heptylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

201.15175 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.159026 146.7
[M+Na]+ 224.140968 155.4
[M-H]- 200.144474 149.6
[M+NH4]+ 219.185573 164.4
[M+K]+ 240.114908 151.1
[M+H-H2O]+ 184.149010 134.2
[M+HCOO]- 246.149951 166.3
[M+CH3COO]- 260.165601 200.4
[M+Na-2H]- 222.126416 151.5
[M]+ 201.15120142 143.7
[M]- 201.15229858 143.7
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