CID 9887870

199850-67-4

Structural Information

Molecular Formula
C17H18BrNO4S
SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m0/s1
InChIKey
GJOCABIDMCKCEG-INIZCTEOSA-N
Compound name
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

79
Patents

411.01398 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.02126 177.1
[M+Na]+ 434.00320 185.2
[M-H]- 410.00670 184.5
[M+NH4]+ 429.04780 190.5
[M+K]+ 449.97714 172.9
[M+H-H2O]+ 394.01124 175.5
[M+HCOO]- 456.01218 189.3
[M+CH3COO]- 470.02783 216.5
[M+Na-2H]- 431.98865 179.3
[M]+ 411.01343 197.2
[M]- 411.01453 197.2
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