CID 640210

83847-14-7

Structural Information

Molecular Formula
C23H23NO5
SMILES
C=CC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C23H23NO5/c1-2-22(25)28-16-6-4-3-5-15-27-20-13-9-19(10-14-20)23(26)29-21-11-7-18(17-24)8-12-21/h2,7-14H,1,3-6,15-16H2
InChIKey
LNEDNZUQKOGNLJ-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-(6-prop-2-enoyloxyhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

393.15762 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16490 196.5
[M+Na]+ 416.14684 203.4
[M-H]- 392.15034 200.7
[M+NH4]+ 411.19144 205.8
[M+K]+ 432.12078 197.9
[M+H-H2O]+ 376.15488 180.8
[M+HCOO]- 438.15582 213.7
[M+CH3COO]- 452.17147 228.6
[M+Na-2H]- 414.13229 195.6
[M]+ 393.15707 196.8
[M]- 393.15817 196.8
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