CID 45077572

40142-85-6

Structural Information

Molecular Formula

C₁₀H₇N₃S

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CNN=C3

InChI

InChI=1S/C10H7N3S/c1-2-4-9-8(3-1)13-10(14-9)7-5-11-12-6-7/h1-6H,(H,11,12)

InChIKey

FIDWSDWHERQYDU-UHFFFAOYSA-N

Compound name

2-(1H-pyrazol-4-yl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 201.03607 Da
Monoisotopic Mass: 2.6
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]+	202.04335	138.9
[M+Na]+	224.02529	151.6
[M-H]-	200.02879	143.2
[M+NH4]+	219.06989	159.2
[M+K]+	239.99923	146.8
[M+H-H2O]+	184.03333	132.3
[M+HCOO]-	246.03427	157.7
[M+CH3COO]-	260.04992	153.0
[M+Na-2H]-	222.01074	143.0
[M]+	201.03552	141.6
[M]-	201.03662	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe