CID 12932

Bensulide

Structural Information

Molecular Formula

C₁₄H₂₄NO₄PS₃

SMILES

CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

InChIKey

RRNIZKPFKNDSRS-UHFFFAOYSA-N

Compound name

N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 19
References: 19149
Patents: 397.06052 Da
Monoisotopic Mass: 4.2
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]+	398.067796	184.6
[M+Na]+	420.049738	187.1
[M-H]-	396.053244	184.2
[M+NH4]+	415.094343	195.3
[M+K]+	436.023678	181.2
[M+H-H2O]+	380.057780	174.1
[M+HCOO]-	442.058721	193.6
[M+CH3COO]-	456.074371	218.6
[M+Na-2H]-	418.035186	183.3
[M]+	397.05997142	188.5
[M]-	397.06106858	188.5

Literature stripe

literature stripe

Patent stripe

patents stripe