CID 24690516

4-[4-(chlorosulfonyl)-2-methylphenoxy]butanoic acid

Structural Information

Molecular Formula
C11H13ClO5S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)Cl)OCCCC(=O)O
InChI
InChI=1S/C11H13ClO5S/c1-8-7-9(18(12,15)16)4-5-10(8)17-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
LPTGLVJVIRFFSL-UHFFFAOYSA-N
Compound name
4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0172 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02448 157.8
[M+Na]+ 315.00642 166.6
[M-H]- 291.00992 160.7
[M+NH4]+ 310.05102 174.1
[M+K]+ 330.98036 162.3
[M+H-H2O]+ 275.01446 153.3
[M+HCOO]- 337.01540 169.5
[M+CH3COO]- 351.03105 193.6
[M+Na-2H]- 312.99187 159.8
[M]+ 292.01665 165.4
[M]- 292.01775 165.4
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

No patent data available for this compound.