CID 30692

21564-17-0

Structural Information

Molecular Formula

C₉H₆N₂S₃

SMILES

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

InChI

InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

InChIKey

TUBQDCKAWGHZPF-UHFFFAOYSA-N

Compound name

1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 19
References: 22793
Patents: 237.96931 Da
Monoisotopic Mass: 3.1
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]+	238.97659	133.7
[M+Na]+	260.95853	145.6
[M+NH4]+	256.00313	140.7
[M+K]+	276.93247	133.0
[M-H]-	236.96203	130.1
[M+Na-2H]-	258.94398	137.3
[M]+	237.96876	134.9
[M]-	237.96986	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe