CID 3000331

134793-40-1

Structural Information

Molecular Formula
C11H7F3N4O2S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)NC2=O)NC(=O)C(F)(F)F
InChI
InChI=1S/C11H7F3N4O2S/c12-11(13,14)9(20)15-6-4-2-1-3-5(6)7-8(19)16-10(21)18-17-7/h1-4H,(H,15,20)(H2,16,18,19,21)
InChIKey
OZQNVCWAOORAGI-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.02417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03145 164.2
[M+Na]+ 339.01339 174.3
[M-H]- 315.01689 161.3
[M+NH4]+ 334.05799 173.5
[M+K]+ 354.98733 166.2
[M+H-H2O]+ 299.02143 153.7
[M+HCOO]- 361.02237 173.7
[M+CH3COO]- 375.03802 198.5
[M+Na-2H]- 336.99884 166.6
[M]+ 316.02362 158.9
[M]- 316.02472 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.