CID 462368

177785-47-6

Structural Information

Molecular Formula
C13H15NO3S
SMILES
CC[C@H](C)[C@@H](C(=O)O)N1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
InChIKey
FUSYFEXGXRDJNB-KWQFWETISA-N
Compound name
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

265.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 158.2
[M+Na]+ 288.06649 167.2
[M-H]- 264.06999 160.9
[M+NH4]+ 283.11109 176.4
[M+K]+ 304.04043 163.8
[M+H-H2O]+ 248.07453 152.5
[M+HCOO]- 310.07547 173.5
[M+CH3COO]- 324.09112 193.7
[M+Na-2H]- 286.05194 157.9
[M]+ 265.07672 163.5
[M]- 265.07782 163.5
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

No patent data available for this compound.