CID 640708

Ethyl 1,3-benzothiazole-2-carboxylate

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CCOC(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKey
VLQLCEXNNGQELL-UHFFFAOYSA-N
Compound name
ethyl 1,3-benzothiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

134
Patents

207.0354 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 141.7
[M+Na]+ 230.02462 152.5
[M-H]- 206.02812 146.0
[M+NH4]+ 225.06922 163.2
[M+K]+ 245.99856 149.7
[M+H-H2O]+ 190.03266 135.9
[M+HCOO]- 252.03360 161.4
[M+CH3COO]- 266.04925 182.4
[M+Na-2H]- 228.01007 146.0
[M]+ 207.03485 147.8
[M]- 207.03595 147.8
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

patents stripe