CID 165944666

2703772-78-3

Structural Information

Molecular Formula
C12H9F3N2O4
SMILES
C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O4/c13-12(14,15)7-2-1-6(10(19)20)5-8(7)17-4-3-9(18)16-11(17)21/h1-2,5H,3-4H2,(H,19,20)(H,16,18,21)
InChIKey
GWZUCGQWZHNLAA-UHFFFAOYSA-N
Compound name
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

302.05145 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05873 162.8
[M+Na]+ 325.04067 170.9
[M-H]- 301.04417 160.5
[M+NH4]+ 320.08527 173.5
[M+K]+ 341.01461 166.2
[M+H-H2O]+ 285.04871 152.8
[M+HCOO]- 347.04965 173.3
[M+CH3COO]- 361.06530 197.2
[M+Na-2H]- 323.02612 163.3
[M]+ 302.05090 154.9
[M]- 302.05200 154.9
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