CID 755621

67433-02-7

Structural Information

Molecular Formula

C₁₀H₆N₂OS

SMILES

C1=CC=C2C(=C1)C(=O)N=C(S2)CC#N

InChI

InChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4H,5H2

InChIKey

BNUMZRXTZIOTQP-UHFFFAOYSA-N

Compound name

2-(4-oxo-1,3-benzothiazin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 202.02008 Da
Monoisotopic Mass: 1.7
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]+	203.02736	139.3
[M+Na]+	225.00930	153.4
[M+NH4]+	220.05390	145.2
[M+K]+	240.98324	141.3
[M-H]-	201.01280	134.9
[M+Na-2H]-	222.99475	144.2
[M]+	202.01953	139.7
[M]-	202.02063	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe