CID 577759

Benzoic acid, o-(pentyloxy)-, methyl ester

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCOC1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C13H18O3/c1-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKey
PGMDHIWMVVZDGQ-UHFFFAOYSA-N
Compound name
methyl 2-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

222.1256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.7
[M+Na]+ 245.114818 157.3
[M-H]- 221.118324 154.0
[M+NH4]+ 240.159423 169.2
[M+K]+ 261.088758 155.9
[M+H-H2O]+ 205.122860 144.2
[M+HCOO]- 267.123801 173.8
[M+CH3COO]- 281.139451 189.9
[M+Na-2H]- 243.100266 154.8
[M]+ 222.12505142 155.4
[M]- 222.12614858 155.4
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