CID 602011

2,1,3-benzothiadiazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H4N2O2S
SMILES
C1=CC2=NSN=C2C=C1C(=O)O
InChI
InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKey
YHMXJZVGBCACMT-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

105
Patents

179.99934 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00662 131.9
[M+Na]+ 202.98856 143.7
[M-H]- 178.99206 133.9
[M+NH4]+ 198.03316 152.4
[M+K]+ 218.96250 140.5
[M+H-H2O]+ 162.99660 126.2
[M+HCOO]- 224.99754 149.9
[M+CH3COO]- 239.01319 146.1
[M+Na-2H]- 200.97401 137.3
[M]+ 179.99879 135.8
[M]- 179.99989 135.8
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