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
2
Annotation Hits

0
References

134
Patents

279.12592 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 168.8
[M+Na]+ 302.11514 178.1
[M-H]- 278.11864 174.0
[M+NH4]+ 297.15974 183.0
[M+K]+ 318.08908 172.2
[M+H-H2O]+ 262.12318 154.6
[M+HCOO]- 324.12412 187.8
[M+CH3COO]- 338.13977 211.0
[M+Na-2H]- 300.10059 171.4
[M]+ 279.12537 165.9
[M]- 279.12647 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