CID 140730

4-butylbenzonitrile

Structural Information

Molecular Formula
C11H13N
SMILES
CCCCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
InChIKey
KGZNJCXNPLUEQS-UHFFFAOYSA-N
Compound name
4-butylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

159.1048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.11208 134.7
[M+Na]+ 182.09402 144.6
[M-H]- 158.09752 138.1
[M+NH4]+ 177.13862 153.9
[M+K]+ 198.06796 141.0
[M+H-H2O]+ 142.10206 122.8
[M+HCOO]- 204.10300 155.2
[M+CH3COO]- 218.11865 192.2
[M+Na-2H]- 180.07947 141.0
[M]+ 159.10425 130.7
[M]- 159.10535 130.7
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