CID 80506

6290-35-3

Structural Information

Molecular Formula
C13H18O4
SMILES
C1=CC=C(C=C1)OCCCOCCCOC=O
InChI
InChI=1S/C13H18O4/c14-12-16-10-4-8-15-9-5-11-17-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKey
KNNIGWIJHNPUMS-UHFFFAOYSA-N
Compound name
3-(3-phenoxypropoxy)propyl formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.4
[M+Na]+ 261.10973 159.2
[M-H]- 237.11323 156.1
[M+NH4]+ 256.15433 170.8
[M+K]+ 277.08367 157.8
[M+H-H2O]+ 221.11777 146.3
[M+HCOO]- 283.11871 177.8
[M+CH3COO]- 297.13436 190.6
[M+Na-2H]- 259.09518 159.5
[M]+ 238.11996 159.9
[M]- 238.12106 159.9
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

No patent data available for this compound.