CID 16227353

923196-78-5

Structural Information

Molecular Formula
C9H9N3O3S
SMILES
CN1C=NN=C1SCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C9H9N3O3S/c1-12-5-10-11-9(12)16-4-6-2-3-7(15-6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKey
UINASWJTVOUWEW-UHFFFAOYSA-N
Compound name
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.03647 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04375 148.6
[M+Na]+ 262.02569 160.2
[M-H]- 238.02919 152.8
[M+NH4]+ 257.07029 164.9
[M+K]+ 277.99963 158.6
[M+H-H2O]+ 222.03373 142.0
[M+HCOO]- 284.03467 166.5
[M+CH3COO]- 298.05032 184.9
[M+Na-2H]- 260.01114 149.2
[M]+ 239.03592 155.4
[M]- 239.03702 155.4
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.