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]+ 252.068886 153.6
[M+Na]+ 274.050828 163.5
[M-H]- 250.054334 156.5
[M+NH4]+ 269.095433 172.5
[M+K]+ 290.024768 159.8
[M+H-H2O]+ 234.058870 148.0
[M+HCOO]- 296.059811 170.3
[M+CH3COO]- 310.075461 189.8
[M+Na-2H]- 272.036276 154.9
[M]+ 251.06106142 159.2
[M]- 251.06215858 159.2
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