CID 360751

134793-43-4

Structural Information

Molecular Formula
C13H11F3N4O4S
SMILES
C1=CC=C(C(=C1)C2=NN(C(=S)N(C2=O)CO)CO)NC(=O)C(F)(F)F
InChI
InChI=1S/C13H11F3N4O4S/c14-13(15,16)11(24)17-8-4-2-1-3-7(8)9-10(23)19(5-21)12(25)20(6-22)18-9/h1-4,21-22H,5-6H2,(H,17,24)
InChIKey
SIFQRPDOTAOSPA-UHFFFAOYSA-N
Compound name
N-[2-[2,4-bis(hydroxymethyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.04532 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05260 179.6
[M+Na]+ 399.03454 189.7
[M-H]- 375.03804 177.0
[M+NH4]+ 394.07914 186.6
[M+K]+ 415.00848 182.6
[M+H-H2O]+ 359.04258 168.7
[M+HCOO]- 421.04352 188.6
[M+CH3COO]- 435.05917 211.6
[M+Na-2H]- 397.01999 180.0
[M]+ 376.04477 178.4
[M]- 376.04587 178.4
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.