CID 3853968

2-(4-bromobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C11H14BrNO4S2
SMILES
CSCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H14BrNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKey
ZTVZFJITCKNWRS-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

366.95477 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.96205 156.2
[M+Na]+ 389.94399 165.3
[M-H]- 365.94749 160.1
[M+NH4]+ 384.98859 171.6
[M+K]+ 405.91793 151.3
[M+H-H2O]+ 349.95203 155.2
[M+HCOO]- 411.95297 164.5
[M+CH3COO]- 425.96862 205.7
[M+Na-2H]- 387.92944 159.6
[M]+ 366.95422 177.1
[M]- 366.95532 177.1
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