CID 103319

65195-04-2

Structural Information

Molecular Formula
C32H37NO2
SMILES
CCCCCCCC1=CC(=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)CCCCC)C#N
InChI
InChI=1S/C32H37NO2/c1-3-5-7-8-10-12-26-15-22-31(30(23-26)24-33)35-32(34)29-20-18-28(19-21-29)27-16-13-25(14-17-27)11-9-6-4-2/h13-23H,3-12H2,1-2H3
InChIKey
XCAOWKAPACBAIJ-UHFFFAOYSA-N
Compound name
(2-cyano-4-heptylphenyl) 4-(4-pentylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

467.28244 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.28972 223.5
[M+Na]+ 490.27166 229.9
[M-H]- 466.27516 229.3
[M+NH4]+ 485.31626 230.2
[M+K]+ 506.24560 220.0
[M+H-H2O]+ 450.27970 206.1
[M+HCOO]- 512.28064 238.8
[M+CH3COO]- 526.29629 246.2
[M+Na-2H]- 488.25711 219.6
[M]+ 467.28189 222.5
[M]- 467.28299 222.5
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