CID 165748089

2803861-14-3

Structural Information

Molecular Formula

C₃H₉FN₂O₂S

SMILES

C(C(CN)S(=O)(=O)F)N

InChI

InChI=1S/C3H9FN2O2S/c4-9(7,8)3(1-5)2-6/h3H,1-2,5-6H2

InChIKey

CBTFHPOCZZPSRC-UHFFFAOYSA-N

Compound name

1,3-diaminopropane-2-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.03688 Da
Monoisotopic Mass: -1.7
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]+	157.04416	127.3
[M+Na]+	179.02610	134.3
[M-H]-	155.02960	125.4
[M+NH4]+	174.07070	147.2
[M+K]+	195.00004	132.6
[M+H-H2O]+	139.03414	121.2
[M+HCOO]-	201.03508	144.2
[M+CH3COO]-	215.05073	176.5
[M+Na-2H]-	177.01155	129.7
[M]+	156.03633	124.7
[M]-	156.03743	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.