CID 15044674

123843-70-9

Structural Information

Molecular Formula
C18H15F2NO3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C18H15F2NO3/c1-2-3-8-23-13-6-4-12(5-7-13)18(22)24-14-9-16(19)15(11-21)17(20)10-14/h4-7,9-10H,2-3,8H2,1H3
InChIKey
BRQMWLLMDJYLTQ-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

331.102 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10928 172.8
[M+Na]+ 354.09122 183.3
[M-H]- 330.09472 175.9
[M+NH4]+ 349.13582 185.3
[M+K]+ 370.06516 177.8
[M+H-H2O]+ 314.09926 156.9
[M+HCOO]- 376.10020 190.1
[M+CH3COO]- 390.11585 219.8
[M+Na-2H]- 352.07667 173.3
[M]+ 331.10145 169.8
[M]- 331.10255 169.8
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