CID 3003157

R1ji58032b

Structural Information

Molecular Formula
C16H11F3N2O3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)CC3C(=O)NC(=S)NC3=O)C(F)(F)F
InChI
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
InChIKey
DNZPLHRZXUJATK-UHFFFAOYSA-N
Compound name
2-sulfanylidene-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1199
Patents

368.04425 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05153 181.0
[M+Na]+ 391.03347 190.2
[M-H]- 367.03697 182.8
[M+NH4]+ 386.07807 190.4
[M+K]+ 407.00741 183.2
[M+H-H2O]+ 351.04151 171.3
[M+HCOO]- 413.04245 187.7
[M+CH3COO]- 427.05810 206.9
[M+Na-2H]- 389.01892 177.7
[M]+ 368.04370 175.6
[M]- 368.04480 175.6
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

patents stripe