CID 57637364

848357-82-4

Structural Information

Molecular Formula

C₇H₅BrN₂OS

SMILES

CC(=O)N1C2=C(C=N1)SC(=C2)Br

InChI

InChI=1S/C7H5BrN2OS/c1-4(11)10-5-2-7(8)12-6(5)3-9-10/h2-3H,1H3

InChIKey

ONRCUSFGTGNYIE-UHFFFAOYSA-N

Compound name

1-(5-bromothieno[3,2-c]pyrazol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 243.9306 Da
Monoisotopic Mass: 2.2
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]+	244.93788	136.8
[M+Na]+	266.91982	153.7
[M-H]-	242.92332	143.8
[M+NH4]+	261.96442	161.6
[M+K]+	282.89376	143.3
[M+H-H2O]+	226.92786	138.3
[M+HCOO]-	288.92880	155.1
[M+CH3COO]-	302.94445	154.0
[M+Na-2H]-	264.90527	141.1
[M]+	243.93005	160.8
[M]-	243.93115	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe