CID 64555322

1-(cyclopropanesulfonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S

SMILES

C1CNCCN(C1)S(=O)(=O)C2CC2

InChI

InChI=1S/C8H16N2O2S/c11-13(12,8-2-3-8)10-6-1-4-9-5-7-10/h8-9H,1-7H2

InChIKey

RTVOCMJYAAFMOI-UHFFFAOYSA-N

Compound name

1-cyclopropylsulfonyl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 204.09325 Da
Monoisotopic Mass: -0.2
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]+	205.100526	141.6
[M+Na]+	227.082468	145.9
[M-H]-	203.085974	144.8
[M+NH4]+	222.127073	151.4
[M+K]+	243.056408	147.0
[M+H-H2O]+	187.090510	133.6
[M+HCOO]-	249.091451	152.4
[M+CH3COO]-	263.107101	182.8
[M+Na-2H]-	225.067916	143.9
[M]+	204.09270142	136.9
[M]-	204.09379858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe