CID 270712

Nsc113436

Structural Information

Molecular Formula
C5H4N4O2S
SMILES
CC1=NN2C(=NN=C2S1)C(=O)O
InChI
InChI=1S/C5H4N4O2S/c1-2-8-9-3(4(10)11)6-7-5(9)12-2/h1H3,(H,10,11)
InChIKey
ARIGFQZYMFRBPQ-UHFFFAOYSA-N
Compound name
6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0055 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01278 134.2
[M+Na]+ 206.99472 147.7
[M-H]- 182.99822 134.5
[M+NH4]+ 202.03932 153.9
[M+K]+ 222.96866 145.6
[M+H-H2O]+ 167.00276 128.2
[M+HCOO]- 229.00370 151.0
[M+CH3COO]- 243.01935 148.3
[M+Na-2H]- 204.98017 136.5
[M]+ 184.00495 139.6
[M]- 184.00605 139.6
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.