CID 53320312

Schembl283033

Structural Information

Molecular Formula

C₉H₁₀N₄O₃S₂

SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(S2)CO

InChI

InChI=1S/C9H10N4O3S2/c10-6-1-3-7(4-2-6)18(15,16)13-9-12-11-8(5-14)17-9/h1-4,14H,5,10H2,(H,12,13)

InChIKey

VWPLNIFBDGORLQ-UHFFFAOYSA-N

Compound name

4-amino-N-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 286.01944 Da
Monoisotopic Mass: -0.7
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]+	287.026716	158.7
[M+Na]+	309.008658	168.0
[M-H]-	285.012164	161.6
[M+NH4]+	304.053263	172.7
[M+K]+	324.982598	161.9
[M+H-H2O]+	269.016700	151.8
[M+HCOO]-	331.017641	171.5
[M+CH3COO]-	345.033291	195.1
[M+Na-2H]-	306.994106	161.6
[M]+	286.01889142	159.7
[M]-	286.01998858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe