CID 3040762

Brn 1995476

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

304.0866 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09388 168.0
[M+Na]+ 327.07582 175.8
[M-H]- 303.07932 173.5
[M+NH4]+ 322.12042 183.2
[M+K]+ 343.04976 170.7
[M+H-H2O]+ 287.08386 161.7
[M+HCOO]- 349.08480 183.6
[M+CH3COO]- 363.10045 201.0
[M+Na-2H]- 325.06127 171.8
[M]+ 304.08605 171.9
[M]- 304.08715 171.9
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

patents stripe