CID 521798

57153-18-1

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CC1=C(C=CC(=C1)Cl)OCCCC(=O)OC

InChI

InChI=1S/C12H15ClO3/c1-9-8-10(13)5-6-11(9)16-7-3-4-12(14)15-2/h5-6,8H,3-4,7H2,1-2H3

InChIKey

FWDQLSHRVKQKBS-UHFFFAOYSA-N

Compound name

methyl 4-(4-chloro-2-methylphenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2262
Patents: 242.07097 Da
Monoisotopic Mass: 3.9
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]+	243.07825	150.6
[M+Na]+	265.06019	159.5
[M-H]-	241.06369	154.4
[M+NH4]+	260.10479	169.6
[M+K]+	281.03413	156.4
[M+H-H2O]+	225.06823	145.5
[M+HCOO]-	287.06917	169.6
[M+CH3COO]-	301.08482	191.8
[M+Na-2H]-	263.04564	154.3
[M]+	242.07042	157.4
[M]-	242.07152	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe