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
1
Annotation Hits

2
References

74
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

literature stripe

Patent stripe

patents stripe