CID 21317053

6-chloro-bentazone

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₃S

SMILES

CC(C)N1C(=O)C2=C(C=CC(=C2)Cl)NS1(=O)=O

InChI

InChI=1S/C10H11ClN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3

InChIKey

KKCDFEQNOFTNBU-UHFFFAOYSA-N

Compound name

6-chloro-2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3
Patents: 274.01788 Da
Monoisotopic Mass: 3.4
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]+	275.02516	150.8
[M+Na]+	297.00710	162.0
[M-H]-	273.01060	152.0
[M+NH4]+	292.05170	168.6
[M+K]+	312.98104	156.8
[M+H-H2O]+	257.01514	146.2
[M+HCOO]-	319.01608	158.3
[M+CH3COO]-	333.03173	191.9
[M+Na-2H]-	294.99255	154.0
[M]+	274.01733	154.0
[M]-	274.01843	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe