CID 614456

325994-97-6

Structural Information

Molecular Formula
C13H12F3N5O3S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C(F)(F)F
InChI
InChI=1S/C13H12F3N5O3S/c1-24-10(23)7-2-4-8(5-3-7)18-9(22)6-25-12-20-19-11(21(12)17)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22)
InChIKey
XWCWCFHSTRXQML-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0613 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.06858 179.1
[M+Na]+ 398.05052 187.3
[M-H]- 374.05402 178.6
[M+NH4]+ 393.09512 188.7
[M+K]+ 414.02446 182.8
[M+H-H2O]+ 358.05856 168.0
[M+HCOO]- 420.05950 191.3
[M+CH3COO]- 434.07515 216.4
[M+Na-2H]- 396.03597 178.2
[M]+ 375.06075 178.8
[M]- 375.06185 178.8
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.