CID 3381345

4-pentyloxy-benzoic acid 2,3-dicyano-4-pentyloxy-phenyl ester

Structural Information

Molecular Formula
C25H28N2O4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OCCCCC)C#N)C#N
InChI
InChI=1S/C25H28N2O4/c1-3-5-7-15-29-20-11-9-19(10-12-20)25(28)31-24-14-13-23(30-16-8-6-4-2)21(17-26)22(24)18-27/h9-14H,3-8,15-16H2,1-2H3
InChIKey
NQOTXYNZSMFULC-UHFFFAOYSA-N
Compound name
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

420.2049 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21218 197.7
[M+Na]+ 443.19412 206.1
[M-H]- 419.19762 201.5
[M+NH4]+ 438.23872 204.3
[M+K]+ 459.16806 200.1
[M+H-H2O]+ 403.20216 180.4
[M+HCOO]- 465.20310 208.3
[M+CH3COO]- 479.21875 244.8
[M+Na-2H]- 441.17957 195.0
[M]+ 420.20435 194.6
[M]- 420.20545 194.6
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