CID 2736995

175202-76-3

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S₃

SMILES

CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)Cl

InChI

InChI=1S/C9H7ClN2O2S3/c1-15-9-11-5-4-6(12-9)7-2-3-8(16-7)17(10,13)14/h2-5H,1H3

InChIKey

NHYJWHQTVHUETC-UHFFFAOYSA-N

Compound name

5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 305.93582 Da
Monoisotopic Mass: 2.8
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]+	306.943096	162.8
[M+Na]+	328.925038	175.2
[M-H]-	304.928544	167.7
[M+NH4]+	323.969643	178.8
[M+K]+	344.898978	167.6
[M+H-H2O]+	288.933080	157.9
[M+HCOO]-	350.934021	165.7
[M+CH3COO]-	364.949671	174.2
[M+Na-2H]-	326.910486	163.0
[M]+	305.93527142	167.6
[M]-	305.93636858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe