CID 62084556

Heptane-4-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₁₅ClO₂S

SMILES

CCCC(CCC)S(=O)(=O)Cl

InChI

InChI=1S/C7H15ClO2S/c1-3-5-7(6-4-2)11(8,9)10/h7H,3-6H2,1-2H3

InChIKey

OWMJFQIHJFOWPP-UHFFFAOYSA-N

Compound name

heptane-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 198.04813 Da
Monoisotopic Mass: 3.0
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]+	199.055406	139.7
[M+Na]+	221.037348	147.7
[M-H]-	197.040854	140.4
[M+NH4]+	216.081953	160.6
[M+K]+	237.011288	144.6
[M+H-H2O]+	181.045390	136.3
[M+HCOO]-	243.046331	151.5
[M+CH3COO]-	257.061981	181.3
[M+Na-2H]-	219.022796	141.9
[M]+	198.04758142	145.4
[M]-	198.04867858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe