CID 43363648

1099660-66-8

Structural Information

Molecular Formula

C₈H₇ClN₄O₂S

SMILES

CN1C(=NN=N1)C2=CC(=CC=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClN4O2S/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)16(9,14)15/h2-5H,1H3

InChIKey

UKEAVZFPEYKYKG-UHFFFAOYSA-N

Compound name

3-(1-methyltetrazol-5-yl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.99783 Da
Monoisotopic Mass: 1.2
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]+	259.005106	152.6
[M+Na]+	280.987048	165.5
[M-H]-	256.990554	155.7
[M+NH4]+	276.031653	167.6
[M+K]+	296.960988	160.6
[M+H-H2O]+	240.995090	145.0
[M+HCOO]-	302.996031	163.9
[M+CH3COO]-	317.011681	187.8
[M+Na-2H]-	278.972496	156.2
[M]+	257.99728142	157.8
[M]-	257.99837858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe