CID 138435

4-butoxybenzonitrile

Structural Information

Molecular Formula
C11H13NO
SMILES
CCCCOC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
InChIKey
RRGQINKVTNAIBB-UHFFFAOYSA-N
Compound name
4-butoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
Patents

175.09972 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 137.3
[M+Na]+ 198.088938 147.1
[M-H]- 174.092444 140.6
[M+NH4]+ 193.133543 155.8
[M+K]+ 214.062878 144.0
[M+H-H2O]+ 158.096980 125.1
[M+HCOO]- 220.097921 158.0
[M+CH3COO]- 234.113571 194.0
[M+Na-2H]- 196.074386 143.5
[M]+ 175.09917142 134.6
[M]- 175.10026858 134.6
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