CID 5064774

97963-62-7

Structural Information

Molecular Formula

C₈H₆F₂N₂OS

SMILES

C1=CC2=C(C=C1OC(F)F)NC(=S)N2

InChI

InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)

InChIKey

HJMVPNAZPFZXCP-UHFFFAOYSA-N

Compound name

5-(difluoromethoxy)-1,3-dihydrobenzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 344
Patents: 216.01689 Da
Monoisotopic Mass: 2.1
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]+	217.02417	137.2
[M+Na]+	239.00611	149.1
[M-H]-	215.00961	135.1
[M+NH4]+	234.05071	155.8
[M+K]+	254.98005	143.3
[M+H-H2O]+	199.01415	130.0
[M+HCOO]-	261.01509	150.9
[M+CH3COO]-	275.03074	149.6
[M+Na-2H]-	236.99156	139.8
[M]+	216.01634	136.5
[M]-	216.01744	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe