CID 4684568

1009549-57-8

Structural Information

Molecular Formula
C11H14ClNO4S
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-4-8(12)6-9/h3-7,10,13H,1-2H3,(H,14,15)
InChIKey
JABGGVIJYNCUIL-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.040476 158.9
[M+Na]+ 314.022418 165.4
[M-H]- 290.025924 161.4
[M+NH4]+ 309.067023 174.5
[M+K]+ 329.996358 161.6
[M+H-H2O]+ 274.030460 154.2
[M+HCOO]- 336.031401 169.3
[M+CH3COO]- 350.047051 197.1
[M+Na-2H]- 312.007866 159.8
[M]+ 291.03265142 162.7
[M]- 291.03374858 162.7
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.