CID 30602

Methyl clofenapate

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3

InChIKey

CLJAWWBXVXWHFD-UHFFFAOYSA-N

Compound name

methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 53
References: 24
Patents: 304.0866 Da
Monoisotopic Mass: 4.7
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]+	305.09388	167.9
[M+Na]+	327.07582	176.3
[M-H]-	303.07932	174.9
[M+NH4]+	322.12042	183.9
[M+K]+	343.04976	172.1
[M+H-H2O]+	287.08386	161.4
[M+HCOO]-	349.08480	185.1
[M+CH3COO]-	363.10045	202.8
[M+Na-2H]-	325.06127	172.2
[M]+	304.08605	173.6
[M]-	304.08715	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe