CID 68996315

1006601-77-9

Structural Information

Molecular Formula

C₁₀H₈ClNO₃

SMILES

COC(=O)C1=C2C(=CC=C1)OC(=N2)CCl

InChI

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

InChIKey

AUMIBGANVARYAT-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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]+	226.02655	142.3
[M+Na]+	248.00849	157.0
[M+NH4]+	243.05309	150.7
[M+K]+	263.98243	152.6
[M-H]-	224.01199	144.8
[M+Na-2H]-	245.99394	148.2
[M]+	225.01872	145.4
[M]-	225.01982	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe