CID 2731158

2-benzenesulfonamido-3-methylbutanoic acid

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H15NO4S/c1-8(2)10(11(13)14)12-17(15,16)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,13,14)
InChIKey
AGDVYAPPQUVBHB-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

257.07217 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07945 155.3
[M+Na]+ 280.06139 160.3
[M-H]- 256.06489 157.2
[M+NH4]+ 275.10599 171.0
[M+K]+ 296.03533 158.1
[M+H-H2O]+ 240.06943 149.1
[M+HCOO]- 302.07037 170.1
[M+CH3COO]- 316.08602 192.1
[M+Na-2H]- 278.04684 156.9
[M]+ 257.07162 156.6
[M]- 257.07272 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe