CID 3084944

50793-89-0

Structural Information

Molecular Formula
C22H25NO3
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C22H25NO3/c1-2-3-4-5-6-7-16-25-20-14-10-19(11-15-20)22(24)26-21-12-8-18(17-23)9-13-21/h8-15H,2-7,16H2,1H3
InChIKey
MRJRPUGIYJNPIH-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-octoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

351.18344 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 187.0
[M+Na]+ 374.17266 194.5
[M-H]- 350.17616 191.4
[M+NH4]+ 369.21726 198.3
[M+K]+ 390.14660 188.4
[M+H-H2O]+ 334.18070 171.7
[M+HCOO]- 396.18164 204.9
[M+CH3COO]- 410.19729 223.5
[M+Na-2H]- 372.15811 187.7
[M]+ 351.18289 186.5
[M]- 351.18399 186.5
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