CID 14993611

86776-54-7

Structural Information

Molecular Formula
C21H22FNO2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F
InChI
InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21(24)25-19-13-12-18(15-23)20(22)14-19/h8-14H,2-7H2,1H3
InChIKey
BJTUQNRKEMWBHS-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 4-heptylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

339.16345 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17073 181.6
[M+Na]+ 362.15267 190.4
[M-H]- 338.15617 185.2
[M+NH4]+ 357.19727 193.7
[M+K]+ 378.12661 183.7
[M+H-H2O]+ 322.16071 166.1
[M+HCOO]- 384.16165 198.7
[M+CH3COO]- 398.17730 222.4
[M+Na-2H]- 360.13812 181.6
[M]+ 339.16290 179.0
[M]- 339.16400 179.0
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