CID 18007497

281203-98-3

Structural Information

Molecular Formula

C₁₁H₈N₂S

SMILES

C1=CC2=C(C=C1C3=CSC=C3)NN=C2

InChI

InChI=1S/C11H8N2S/c1-2-9-6-12-13-11(9)5-8(1)10-3-4-14-7-10/h1-7H,(H,12,13)

InChIKey

PJVRVMTZHZABIW-UHFFFAOYSA-N

Compound name

6-thiophen-3-yl-1H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 200.04082 Da
Monoisotopic Mass: 2.9
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]+	201.04810	139.5
[M+Na]+	223.03004	151.8
[M-H]-	199.03354	145.1
[M+NH4]+	218.07464	161.2
[M+K]+	239.00398	146.8
[M+H-H2O]+	183.03808	133.6
[M+HCOO]-	245.03902	159.3
[M+CH3COO]-	259.05467	154.0
[M+Na-2H]-	221.01549	143.3
[M]+	200.04027	142.1
[M]-	200.04137	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe