CID 364766

Nsc631525

Structural Information

Molecular Formula

C₁₃H₆N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=N3)CC#N

InChI

InChI=1S/C13H6N2O2S/c14-6-5-9-15-10-11(16)7-3-1-2-4-8(7)12(17)13(10)18-9/h1-4H,5H2

InChIKey

CSOZZEDPKBFLCX-UHFFFAOYSA-N

Compound name

2-(4,9-dioxobenzo[f][1,3]benzothiazol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.015 Da
Monoisotopic Mass: 2.3
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]+	255.02228	160.6
[M+Na]+	277.00422	175.0
[M-H]-	253.00772	165.1
[M+NH4]+	272.04882	179.4
[M+K]+	292.97816	167.6
[M+H-H2O]+	237.01226	148.6
[M+HCOO]-	299.01320	174.1
[M+CH3COO]-	313.02885	172.3
[M+Na-2H]-	274.98967	163.3
[M]+	254.01445	159.5
[M]-	254.01555	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe