CID 19120

3-trichloromethylthiobenzoxazolone

Structural Information

Molecular Formula

C₈H₄Cl₃NO₂S

SMILES

C1=CC=C2C(=C1)N(C(=O)O2)SC(Cl)(Cl)Cl

InChI

InChI=1S/C8H4Cl3NO2S/c9-8(10,11)15-12-5-3-1-2-4-6(5)14-7(12)13/h1-4H

InChIKey

JJFNGSFEVKIGQQ-UHFFFAOYSA-N

Compound name

3-(trichloromethylsulfanyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 282.90283 Da
Monoisotopic Mass: 3.7
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]+	283.91011	154.1
[M+Na]+	305.89205	167.5
[M-H]-	281.89555	158.0
[M+NH4]+	300.93665	172.7
[M+K]+	321.86599	163.0
[M+H-H2O]+	265.90009	150.9
[M+HCOO]-	327.90103	157.6
[M+CH3COO]-	341.91668	167.1
[M+Na-2H]-	303.87750	158.5
[M]+	282.90228	162.6
[M]-	282.90338	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe