CID 2998905

382592-80-5

Structural Information

Molecular Formula
C17H15F3N2O5S
SMILES
COC1=C(C=CC(=C1)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CS3)O
InChI
InChI=1S/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25)
InChIKey
UYRFCBZILYXXIW-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

416.06537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07265 189.0
[M+Na]+ 439.05459 196.0
[M-H]- 415.05809 187.4
[M+NH4]+ 434.09919 198.0
[M+K]+ 455.02853 189.7
[M+H-H2O]+ 399.06263 180.4
[M+HCOO]- 461.06357 192.3
[M+CH3COO]- 475.07922 211.0
[M+Na-2H]- 437.04004 186.0
[M]+ 416.06482 183.5
[M]- 416.06592 183.5
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.