CID 140311808

2072482-41-6

Structural Information

Molecular Formula
C11H10F3N3O2S
SMILES
CCSCC1=NN=C2N1C(=CC=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H10F3N3O2S/c1-2-20-5-8-15-16-9-6(10(18)19)3-4-7(17(8)9)11(12,13)14/h3-4H,2,5H2,1H3,(H,18,19)
InChIKey
MBOKNRULZLRWBL-UHFFFAOYSA-N
Compound name
3-(ethylsulfanylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05188 162.5
[M+Na]+ 328.03382 174.3
[M-H]- 304.03732 159.1
[M+NH4]+ 323.07842 176.9
[M+K]+ 344.00776 169.2
[M+H-H2O]+ 288.04186 153.5
[M+HCOO]- 350.04280 172.9
[M+CH3COO]- 364.05845 199.1
[M+Na-2H]- 326.01927 163.6
[M]+ 305.04405 165.0
[M]- 305.04515 165.0
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.