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

literature stripe

Patent stripe

patents stripe