CID 18526155

Methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate

Structural Information

Molecular Formula

C₁₀H₈ClNO₃

SMILES

COC(=O)C1=CC2=C(C=C1)N=C(O2)CCl

InChI

InChI=1S/C10H8ClNO3/c1-14-10(13)6-2-3-7-8(4-6)15-9(5-11)12-7/h2-4H,5H2,1H3

InChIKey

LECWBXGOABFMSA-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1,3-benzoxazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.01927 Da
Monoisotopic Mass: 2.0
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]+	226.026546	143.1
[M+Na]+	248.008488	155.1
[M-H]-	224.011994	147.9
[M+NH4]+	243.053093	162.9
[M+K]+	263.982428	152.6
[M+H-H2O]+	208.016530	137.7
[M+HCOO]-	270.017471	162.4
[M+CH3COO]-	284.033121	185.6
[M+Na-2H]-	245.993936	150.0
[M]+	225.01872142	151.1
[M]-	225.01981858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe