CID 16459674

Bd750

Structural Information

Molecular Formula

C₁₄H₁₃N₃OS

SMILES

C1CCC2=C(C1)C(=O)N(N2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C14H13N3OS/c18-13-9-5-1-2-6-10(9)16-17(13)14-15-11-7-3-4-8-12(11)19-14/h3-4,7-8,16H,1-2,5-6H2

InChIKey

QWUHPPCZZXKXOQ-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 271.07794 Da
Monoisotopic Mass: 3.5
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]+	272.08522	158.7
[M+Na]+	294.06716	170.6
[M-H]-	270.07066	163.5
[M+NH4]+	289.11176	177.2
[M+K]+	310.04110	164.5
[M+H-H2O]+	254.07520	152.0
[M+HCOO]-	316.07614	173.4
[M+CH3COO]-	330.09179	171.0
[M+Na-2H]-	292.05261	160.3
[M]+	271.07739	160.4
[M]-	271.07849	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe