CID 72207660

1310734-08-7

Structural Information

Molecular Formula

C₄H₅ClN₂O₂S

SMILES

C1C(CN1S(=O)(=O)Cl)C#N

InChI

InChI=1S/C4H5ClN2O2S/c5-10(8,9)7-2-4(1-6)3-7/h4H,2-3H2

InChIKey

MHBMAFUVWZCQBB-UHFFFAOYSA-N

Compound name

3-cyanoazetidine-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 179.97603 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]+	180.983306	126.2
[M+Na]+	202.965248	135.4
[M-H]-	178.968754	129.2
[M+NH4]+	198.009853	138.6
[M+K]+	218.939188	137.7
[M+H-H2O]+	162.973290	110.6
[M+HCOO]-	224.974231	134.8
[M+CH3COO]-	238.989881	190.4
[M+Na-2H]-	200.950696	130.3
[M]+	179.97548142	131.8
[M]-	179.97657858	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe