CID 57415980

58458-43-8

Structural Information

Molecular Formula

C₁₁H₁₁ClO₄S

SMILES

C1CCC2=C(C1)C=C(C=C2C(=O)O)S(=O)(=O)Cl

InChI

InChI=1S/C11H11ClO4S/c12-17(15,16)8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h5-6H,1-4H2,(H,13,14)

InChIKey

CBUSBULDEQTAMU-UHFFFAOYSA-N

Compound name

3-chlorosulfonyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 274.00665 Da
Monoisotopic Mass: 2.8
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]+	275.013926	152.7
[M+Na]+	296.995868	161.2
[M-H]-	272.999374	156.1
[M+NH4]+	292.040473	170.7
[M+K]+	312.969808	156.6
[M+H-H2O]+	257.003910	149.0
[M+HCOO]-	319.004851	161.4
[M+CH3COO]-	333.020501	189.9
[M+Na-2H]-	294.981316	156.5
[M]+	274.00610142	155.4
[M]-	274.00719858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe