CID 170098

4-cyanophenyl 4-butylbenzoate

Structural Information

Molecular Formula
C18H17NO2
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
InChIKey
XQRFASOUJIKXRE-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

151
Patents

279.12592 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 168.8
[M+Na]+ 302.115138 178.1
[M-H]- 278.118644 174.0
[M+NH4]+ 297.159743 183.0
[M+K]+ 318.089078 172.2
[M+H-H2O]+ 262.123180 154.6
[M+HCOO]- 324.124121 187.8
[M+CH3COO]- 338.139771 211.0
[M+Na-2H]- 300.100586 171.4
[M]+ 279.12537142 165.9
[M]- 279.12646858 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe