CID 81434480

2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid

Structural Information

Molecular Formula
C12H13NO3S
SMILES
CCCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C12H13NO3S/c1-2-5-9(12(15)16)13-11(14)8-6-3-4-7-10(8)17-13/h3-4,6-7,9H,2,5H2,1H3,(H,15,16)
InChIKey
URTAPAHJDDXJFQ-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.06161 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06889 154.2
[M+Na]+ 274.05083 165.7
[M+NH4]+ 269.09543 161.6
[M+K]+ 290.02477 160.3
[M-H]- 250.05433 154.5
[M+Na-2H]- 272.03628 158.0
[M]+ 251.06106 156.2
[M]- 251.06216 156.2
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