CID 14993610

4-cyano-3-fluorophenyl 4-pentylbenzoate

Structural Information

Molecular Formula
C19H18FNO2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F
InChI
InChI=1S/C19H18FNO2/c1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17/h6-12H,2-5H2,1H3
InChIKey
ISGYBTOINXAQJG-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

311.13217 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13945 173.7
[M+Na]+ 334.12139 183.2
[M-H]- 310.12489 177.6
[M+NH4]+ 329.16599 186.8
[M+K]+ 350.09533 177.0
[M+H-H2O]+ 294.12943 158.5
[M+HCOO]- 356.13037 191.4
[M+CH3COO]- 370.14602 217.1
[M+Na-2H]- 332.10684 174.6
[M]+ 311.13162 170.4
[M]- 311.13272 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe