CID 16226907

1025058-88-1

Structural Information

Molecular Formula
C11H14ClNO6S2
SMILES
CS(=O)(=O)CCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H14ClNO6S2/c1-20(16,17)7-6-10(11(14)15)13-21(18,19)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKey
XXEGZIFBFGHLFW-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.99512 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.00240 171.7
[M+Na]+ 377.98434 177.7
[M-H]- 353.98784 173.6
[M+NH4]+ 373.02894 184.2
[M+K]+ 393.95828 172.3
[M+H-H2O]+ 337.99238 166.8
[M+HCOO]- 399.99332 176.7
[M+CH3COO]- 414.00897 203.8
[M+Na-2H]- 375.96979 174.2
[M]+ 354.99457 177.3
[M]- 354.99567 177.3
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.