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]+ 292.04048 158.9
[M+Na]+ 314.02242 165.4
[M-H]- 290.02592 161.4
[M+NH4]+ 309.06702 174.5
[M+K]+ 329.99636 161.6
[M+H-H2O]+ 274.03046 154.2
[M+HCOO]- 336.03140 169.3
[M+CH3COO]- 350.04705 197.1
[M+Na-2H]- 312.00787 159.8
[M]+ 291.03265 162.7
[M]- 291.03375 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.