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

77
Patents

289.04425 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.051526 162.5
[M+Na]+ 312.033468 167.3
[M-H]- 288.036974 163.6
[M+NH4]+ 307.078073 176.8
[M+K]+ 328.007408 162.6
[M+H-H2O]+ 272.041510 155.8
[M+HCOO]- 334.042451 172.4
[M+CH3COO]- 348.058101 195.8
[M+Na-2H]- 310.018916 163.7
[M]+ 289.04370142 164.9
[M]- 289.04479858 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