CID 2812520

Maybridge3_002357

Structural Information

Molecular Formula

C₁₂H₉N₃O₂S

SMILES

CC1=C2C(=CC=C1)N=C(OC2=O)C3=C(N=NS3)C

InChI

InChI=1S/C12H9N3O2S/c1-6-4-3-5-8-9(6)12(16)17-11(13-8)10-7(2)14-15-18-10/h3-5H,1-2H3

InChIKey

DKJCPYXTPONLOO-UHFFFAOYSA-N

Compound name

5-methyl-2-(4-methylthiadiazol-5-yl)-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 259.04153 Da
Monoisotopic Mass: 2.5
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]+	260.048806	154.1
[M+Na]+	282.030748	168.9
[M-H]-	258.034254	160.7
[M+NH4]+	277.075353	170.1
[M+K]+	298.004688	164.8
[M+H-H2O]+	242.038790	146.7
[M+HCOO]-	304.039731	172.3
[M+CH3COO]-	318.055381	168.3
[M+Na-2H]-	280.016196	158.8
[M]+	259.04098142	161.7
[M]-	259.04207858	161.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.