CID 18319148

Butyloctyl benzoate

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCCC(CCCC)COC(=O)C1=CC=CC=C1
InChI
InChI=1S/C19H30O2/c1-3-5-7-9-13-17(12-6-4-2)16-21-19(20)18-14-10-8-11-15-18/h8,10-11,14-15,17H,3-7,9,12-13,16H2,1-2H3
InChIKey
ZGGHMDBVRJATBC-UHFFFAOYSA-N
Compound name
2-butyloctyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

883
Patents

290.22458 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 176.7
[M+Na]+ 313.213798 179.6
[M-H]- 289.217304 178.5
[M+NH4]+ 308.258403 192.0
[M+K]+ 329.187738 176.6
[M+H-H2O]+ 273.221840 169.0
[M+HCOO]- 335.222781 196.5
[M+CH3COO]- 349.238431 205.5
[M+Na-2H]- 311.199246 176.9
[M]+ 290.22403142 181.0
[M]- 290.22512858 181.0
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