CID 2815174

Maybridge3_002867

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₄S

SMILES

CC1=CC(=NO1)CN2C(=O)C3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C12H10N2O4S/c1-8-6-9(13-18-8)7-14-12(15)10-4-2-3-5-11(10)19(14,16)17/h2-6H,7H2,1H3

InChIKey

ISCBVTHLPPSFNH-UHFFFAOYSA-N

Compound name

2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 278.03613 Da
Monoisotopic Mass: 1.0
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]+	279.043406	156.4
[M+Na]+	301.025348	169.9
[M-H]-	277.028854	164.2
[M+NH4]+	296.069953	176.4
[M+K]+	316.999288	167.4
[M+H-H2O]+	261.033390	151.5
[M+HCOO]-	323.034331	174.7
[M+CH3COO]-	337.049981	170.8
[M+Na-2H]-	299.010796	158.8
[M]+	278.03558142	163.8
[M]-	278.03667858	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.