CID 3054668

Brn 2993251

Structural Information

Molecular Formula
C17H17ClO3
SMILES
COC(=O)CCOC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H17ClO3/c1-20-17(19)10-11-21-16-8-4-14(5-9-16)12-13-2-6-15(18)7-3-13/h2-9H,10-12H2,1H3
InChIKey
ZOROCQXKZRFVAC-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0866 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09388 168.3
[M+Na]+ 327.07582 176.2
[M-H]- 303.07932 174.8
[M+NH4]+ 322.12042 184.2
[M+K]+ 343.04976 171.5
[M+H-H2O]+ 287.08386 161.1
[M+HCOO]- 349.08480 187.0
[M+CH3COO]- 363.10045 202.4
[M+Na-2H]- 325.06127 171.7
[M]+ 304.08605 174.4
[M]- 304.08715 174.4
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

No patent data available for this compound.