CID 3054632

Brn 2993096

Structural Information

Molecular Formula
C17H17ClO3
SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H17ClO3/c1-12(17(19)20-2)21-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3
InChIKey
SCBQFPQJMKFGCE-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

304.0866 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09388 167.9
[M+Na]+ 327.07582 175.5
[M-H]- 303.07932 174.5
[M+NH4]+ 322.12042 183.7
[M+K]+ 343.04976 171.3
[M+H-H2O]+ 287.08386 160.9
[M+HCOO]- 349.08480 185.6
[M+CH3COO]- 363.10045 203.3
[M+Na-2H]- 325.06127 170.1
[M]+ 304.08605 173.4
[M]- 304.08715 173.4
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