CID 20581936

67399-84-2

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCCCCCOC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C15H22O3/c1-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17-2/h8-11H,3-7,12H2,1-2H3
InChIKey
SWZHWQOWIGGWJR-UHFFFAOYSA-N
Compound name
methyl 4-heptoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

250.15689 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 160.1
[M+Na]+ 273.146108 165.8
[M-H]- 249.149614 163.0
[M+NH4]+ 268.190713 177.4
[M+K]+ 289.120048 164.0
[M+H-H2O]+ 233.154150 153.2
[M+HCOO]- 295.155091 182.5
[M+CH3COO]- 309.170741 195.9
[M+Na-2H]- 271.131556 163.1
[M]+ 250.15634142 165.5
[M]- 250.15743858 165.5
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