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

0
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 153.6
[M+Na]+ 274.05083 163.5
[M-H]- 250.05433 156.5
[M+NH4]+ 269.09543 172.5
[M+K]+ 290.02477 159.8
[M+H-H2O]+ 234.05887 148.0
[M+HCOO]- 296.05981 170.3
[M+CH3COO]- 310.07546 189.8
[M+Na-2H]- 272.03628 154.9
[M]+ 251.06106 159.2
[M]- 251.06216 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