CID 601670

3622-35-3

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC2=C(C=C1C(=O)O)SC=N2
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChIKey
DMPZJACLHDWUFS-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1299
Patents

179.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 132.4
[M+Na]+ 201.993318 143.7
[M-H]- 177.996824 135.7
[M+NH4]+ 197.037923 154.3
[M+K]+ 217.967258 140.4
[M+H-H2O]+ 162.001360 127.4
[M+HCOO]- 224.002301 151.3
[M+CH3COO]- 238.017951 146.9
[M+Na-2H]- 199.978766 137.4
[M]+ 179.00355142 136.2
[M]- 179.00464858 136.2
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

patents stripe