CID 82405827

5-(tert-butyl)-1,2,3-thiadiazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2S
SMILES
CC(C)(C)C1=C(N=NS1)C(=O)O
InChI
InChI=1S/C7H10N2O2S/c1-7(2,3)5-4(6(10)11)8-9-12-5/h1-3H3,(H,10,11)
InChIKey
DNNMIDRQBFXNMG-UHFFFAOYSA-N
Compound name
5-tert-butylthiadiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0463 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.053576 139.8
[M+Na]+ 209.035518 149.2
[M-H]- 185.039024 140.4
[M+NH4]+ 204.080123 159.0
[M+K]+ 225.009458 147.4
[M+H-H2O]+ 169.043560 134.2
[M+HCOO]- 231.044501 154.6
[M+CH3COO]- 245.060151 176.7
[M+Na-2H]- 207.020966 141.6
[M]+ 186.04575142 142.4
[M]- 186.04684858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.