CID 170908

50793-86-7

Structural Information

Molecular Formula
C22H25NO2
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C22H25NO2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)22(24)25-21-15-11-19(17-23)12-16-21/h9-16H,2-8H2,1H3
InChIKey
SWACKDWUUGZDRD-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-octylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

335.18854 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 184.7
[M+Na]+ 358.17776 192.3
[M-H]- 334.18126 189.1
[M+NH4]+ 353.22236 196.7
[M+K]+ 374.15170 185.6
[M+H-H2O]+ 318.18580 169.6
[M+HCOO]- 380.18674 202.4
[M+CH3COO]- 394.20239 221.7
[M+Na-2H]- 356.16321 185.3
[M]+ 335.18799 182.9
[M]- 335.18909 182.9
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