CID 3667496

618439-55-7

Structural Information

Molecular Formula
C12H12F3N5O2S
SMILES
COC1=CC=CC=C1C2=NN=C(N2N)SCC(=O)NC(F)(F)F
InChI
InChI=1S/C12H12F3N5O2S/c1-22-8-5-3-2-4-7(8)10-18-19-11(20(10)16)23-6-9(21)17-12(13,14)15/h2-5H,6,16H2,1H3,(H,17,21)
InChIKey
FJFRNXWJYVITJD-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(trifluoromethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.06638 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07366 171.1
[M+Na]+ 370.05560 177.1
[M+NH4]+ 365.10020 173.7
[M+K]+ 386.02954 174.3
[M-H]- 346.05910 167.6
[M+Na-2H]- 368.04105 173.7
[M]+ 347.06583 170.7
[M]- 347.06693 170.7
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.