CID 473074

2-(2-oxo-6-pentanoyl-1,3-benzothiazol-3-yl)acetaldehyde

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CC=O
InChI
InChI=1S/C14H15NO3S/c1-2-3-4-12(17)10-5-6-11-13(9-10)19-14(18)15(11)7-8-16/h5-6,8-9H,2-4,7H2,1H3
InChIKey
ZEITWKPZABVLJB-UHFFFAOYSA-N
Compound name
2-(2-oxo-6-pentanoyl-1,3-benzothiazol-3-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.07727 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 161.0
[M+Na]+ 300.06649 171.9
[M-H]- 276.06999 165.2
[M+NH4]+ 295.11109 179.8
[M+K]+ 316.04043 167.4
[M+H-H2O]+ 260.07453 154.8
[M+HCOO]- 322.07547 179.7
[M+CH3COO]- 336.09112 197.7
[M+Na-2H]- 298.05194 162.0
[M]+ 277.07672 169.3
[M]- 277.07782 169.3
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

No patent data available for this compound.