CID 45108325

Hexan-3-yl benzoate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCC(CC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChIKey
ZUUPNDANIDMUPX-UHFFFAOYSA-N
Compound name
hexan-3-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

206.13068 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.6
[M+Na]+ 229.11990 154.1
[M-H]- 205.12340 151.6
[M+NH4]+ 224.16450 167.4
[M+K]+ 245.09384 152.6
[M+H-H2O]+ 189.12794 142.2
[M+HCOO]- 251.12888 170.5
[M+CH3COO]- 265.14453 187.6
[M+Na-2H]- 227.10535 152.1
[M]+ 206.13013 150.8
[M]- 206.13123 150.8
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