CID 83489083

4-(4-bromo-1h-pyrazol-1-yl)-1lambda6-thiane-1,1-dione

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂S

SMILES

C1CS(=O)(=O)CCC1N2C=C(C=N2)Br

InChI

InChI=1S/C8H11BrN2O2S/c9-7-5-10-11(6-7)8-1-3-14(12,13)4-2-8/h5-6,8H,1-4H2

InChIKey

VWXKUVNQVOUBBA-UHFFFAOYSA-N

Compound name

4-(4-bromopyrazol-1-yl)thiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 277.97247 Da
Monoisotopic Mass: 0.8
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]+	278.979746	140.5
[M+Na]+	300.961688	153.8
[M-H]-	276.965194	148.0
[M+NH4]+	296.006293	162.4
[M+K]+	316.935628	143.0
[M+H-H2O]+	260.969730	141.4
[M+HCOO]-	322.970671	155.2
[M+CH3COO]-	336.986321	188.6
[M+Na-2H]-	298.947136	145.3
[M]+	277.97192142	159.3
[M]-	277.97301858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe