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

2
Patents

274.00665 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01393 152.7
[M+Na]+ 296.99587 161.2
[M-H]- 272.99937 156.1
[M+NH4]+ 292.04047 170.7
[M+K]+ 312.96981 156.6
[M+H-H2O]+ 257.00391 149.0
[M+HCOO]- 319.00485 161.4
[M+CH3COO]- 333.02050 189.9
[M+Na-2H]- 294.98132 156.5
[M]+ 274.00610 155.4
[M]- 274.00720 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe