CID 3370705

Mls003106479

Structural Information

Molecular Formula

C₉H₁₁N₃O₂S₂

SMILES

CNS(=O)(=O)C1=CC2=C(C=C1)N(C(=S)N2)C

InChI

InChI=1S/C9H11N3O2S2/c1-10-16(13,14)6-3-4-8-7(5-6)11-9(15)12(8)2/h3-5,10H,1-2H3,(H,11,15)

InChIKey

QORHKAJQSDTLPQ-UHFFFAOYSA-N

Compound name

N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 257.02927 Da
Monoisotopic Mass: 0.3
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]+	258.036546	153.4
[M+Na]+	280.018488	166.0
[M-H]-	256.021994	155.2
[M+NH4]+	275.063093	171.1
[M+K]+	295.992428	159.4
[M+H-H2O]+	240.026530	148.3
[M+HCOO]-	302.027471	165.5
[M+CH3COO]-	316.043121	190.3
[M+Na-2H]-	278.003936	156.9
[M]+	257.02872142	157.4
[M]-	257.02981858	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe