CID 28840

17929-34-9

Structural Information

Molecular Formula

C₈H₆ClNO₃

SMILES

C1=CC2=C(C=C1Cl)N(C(=O)O2)CO

InChI

InChI=1S/C8H6ClNO3/c9-5-1-2-7-6(3-5)10(4-11)8(12)13-7/h1-3,11H,4H2

InChIKey

FSCPTWHCVYVMGT-UHFFFAOYSA-N

Compound name

5-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 199.00362 Da
Monoisotopic Mass: 2.1
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]+	200.01090	133.7
[M+Na]+	221.99284	148.9
[M+NH4]+	217.03744	142.1
[M+K]+	237.96678	144.7
[M-H]-	197.99634	135.9
[M+Na-2H]-	219.97829	139.6
[M]+	199.00307	136.8
[M]-	199.00417	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe