CID 49831143

Trifludimoxazin

Structural Information

Molecular Formula
C16H11F3N4O4S
SMILES
CN1C(=O)N(C(=O)N(C1=S)C)C2=CC3=C(C=C2F)OC(C(=O)N3CC#C)(F)F
InChI
InChI=1S/C16H11F3N4O4S/c1-4-5-22-10-7-9(8(17)6-11(10)27-16(18,19)12(22)24)23-13(25)20(2)15(28)21(3)14(23)26/h1,6-7H,5H2,2-3H3
InChIKey
AZHZOGYUMMIAOF-UHFFFAOYSA-N
Compound name
1,5-dimethyl-6-sulfanylidene-3-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,3,5-triazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4910
Patents

412.04532 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05260 182.3
[M+Na]+ 435.03454 198.4
[M-H]- 411.03804 180.6
[M+NH4]+ 430.07914 189.0
[M+K]+ 451.00848 191.3
[M+H-H2O]+ 395.04258 165.2
[M+HCOO]- 457.04352 184.9
[M+CH3COO]- 471.05917 228.8
[M+Na-2H]- 433.01999 180.3
[M]+ 412.04477 179.8
[M]- 412.04587 179.8
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

patents stripe