CID 170811

49763-64-6

Structural Information

Molecular Formula
C19H19NO2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3
InChIKey
WCCDNUMASFDPFO-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

84
Patents

293.14157 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14885 172.8
[M+Na]+ 316.13079 181.7
[M-H]- 292.13429 177.8
[M+NH4]+ 311.17539 186.4
[M+K]+ 332.10473 175.6
[M+H-H2O]+ 276.13883 158.4
[M+HCOO]- 338.13977 191.5
[M+CH3COO]- 352.15542 213.7
[M+Na-2H]- 314.11624 174.9
[M]+ 293.14102 170.2
[M]- 293.14212 170.2
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

No patent data available for this compound.