CID 2049792

3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C12H7N3O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=NC=CN=C3C(=O)O
InChI
InChI=1S/C12H7N3O2S/c16-12(17)10-9(13-5-6-14-10)11-15-7-3-1-2-4-8(7)18-11/h1-6H,(H,16,17)
InChIKey
USRGJJFGYCZTPY-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

257.0259 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03318 152.9
[M+Na]+ 280.01512 167.9
[M+NH4]+ 275.05972 160.8
[M+K]+ 295.98906 161.3
[M-H]- 256.01862 155.4
[M+Na-2H]- 278.00057 161.0
[M]+ 257.02535 156.2
[M]- 257.02645 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

literature stripe

Patent stripe

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