CID 71697

Clobuzarit

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)

InChIKey

UGOFYAXVVVXMQT-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 794
Patents: 304.0866 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	305.093876	168.0
[M+Na]+	327.075818	175.8
[M-H]-	303.079324	173.5
[M+NH4]+	322.120423	183.2
[M+K]+	343.049758	170.7
[M+H-H2O]+	287.083860	161.7
[M+HCOO]-	349.084801	183.6
[M+CH3COO]-	363.100451	201.0
[M+Na-2H]-	325.061266	171.8
[M]+	304.08605142	171.9
[M]-	304.08714858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe