CID 117775

Benzoic acid, 4-pentyl-, methyl ester

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C13H18O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h7-10H,3-6H2,1-2H3
InChIKey
STDGBCHZHMQCAE-UHFFFAOYSA-N
Compound name
methyl 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

206.13068 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 147.5
[M+Na]+ 229.119898 154.2
[M-H]- 205.123404 150.9
[M+NH4]+ 224.164503 166.7
[M+K]+ 245.093838 152.3
[M+H-H2O]+ 189.127940 141.3
[M+HCOO]- 251.128881 170.4
[M+CH3COO]- 265.144531 187.9
[M+Na-2H]- 227.105346 151.6
[M]+ 206.13013142 150.7
[M]- 206.13122858 150.7
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