CID 361035

Nsc623769

Structural Information

Molecular Formula
C11H9NO3S
SMILES
COC(=O)C(=O)CC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H9NO3S/c1-15-11(14)8(13)6-10-12-7-4-2-3-5-9(7)16-10/h2-5H,6H2,1H3
InChIKey
LTVFPXRFTOXELD-UHFFFAOYSA-N
Compound name
methyl 3-(1,3-benzothiazol-2-yl)-2-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

235.03032 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.03760 149.2
[M+Na]+ 258.01954 159.3
[M-H]- 234.02304 153.4
[M+NH4]+ 253.06414 169.2
[M+K]+ 273.99348 156.7
[M+H-H2O]+ 218.02758 143.2
[M+HCOO]- 280.02852 167.8
[M+CH3COO]- 294.04417 187.4
[M+Na-2H]- 256.00499 152.0
[M]+ 235.02977 155.8
[M]- 235.03087 155.8
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.