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

13
Patents

265.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.084546 158.2
[M+Na]+ 288.066488 167.2
[M-H]- 264.069994 160.9
[M+NH4]+ 283.111093 176.4
[M+K]+ 304.040428 163.8
[M+H-H2O]+ 248.074530 152.5
[M+HCOO]- 310.075471 173.5
[M+CH3COO]- 324.091121 193.7
[M+Na-2H]- 286.051936 157.9
[M]+ 265.07672142 163.5
[M]- 265.07781858 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.