CID 696381

Methyl 2,1,3-benzothiadiazole-5-carboxylate

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
COC(=O)C1=CC2=NSN=C2C=C1
InChI
InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
InChIKey
LRMFSMKHXKDUDG-UHFFFAOYSA-N
Compound name
methyl 2,1,3-benzothiadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

49
Patents

194.015 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 136.5
[M+Na]+ 217.00422 148.3
[M-H]- 193.00772 139.7
[M+NH4]+ 212.04882 157.2
[M+K]+ 232.97816 145.8
[M+H-H2O]+ 177.01226 130.3
[M+HCOO]- 239.01320 155.6
[M+CH3COO]- 253.02885 150.9
[M+Na-2H]- 214.98967 141.7
[M]+ 194.01445 142.4
[M]- 194.01555 142.4
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