CID 3808366

2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C11H15NO4S2
SMILES
CSCCC(C(=O)O)NS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKey
QUSPUZQKMRMVFL-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

289.04425 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05153 162.5
[M+Na]+ 312.03347 167.3
[M-H]- 288.03697 163.6
[M+NH4]+ 307.07807 176.8
[M+K]+ 328.00741 162.6
[M+H-H2O]+ 272.04151 155.8
[M+HCOO]- 334.04245 172.4
[M+CH3COO]- 348.05810 195.8
[M+Na-2H]- 310.01892 163.7
[M]+ 289.04370 164.9
[M]- 289.04480 164.9
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

patents stripe