CID 83753559

1512284-49-9

Structural Information

Molecular Formula

C₈H₄ClF₂NO

SMILES

C1=C(C=C(C2=C1OC(=N2)CCl)F)F

InChI

InChI=1S/C8H4ClF2NO/c9-3-7-12-8-5(11)1-4(10)2-6(8)13-7/h1-2H,3H2

InChIKey

OLNVDJCAMRIJKK-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4,6-difluoro-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.99495 Da
Monoisotopic Mass: 2.4
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]+	204.00223	132.6
[M+Na]+	225.98417	146.6
[M-H]-	201.98767	135.0
[M+NH4]+	221.02877	153.6
[M+K]+	241.95811	142.7
[M+H-H2O]+	185.99221	125.9
[M+HCOO]-	247.99315	150.8
[M+CH3COO]-	262.00880	147.7
[M+Na-2H]-	223.96962	139.9
[M]+	202.99440	136.6
[M]-	202.99550	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe