CID 135484904

Chembl3546490

Structural Information

Molecular Formula
C12H10F3N5O2
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC=C(C2=O)/C=N/N=C(\N)/NO
InChI
InChI=1S/C12H10F3N5O2/c13-12(14,15)7-1-2-8-9(3-7)17-4-6(10(8)21)5-18-19-11(16)20-22/h1-5,22H,(H,17,21)(H3,16,19,20)/b18-5+
InChIKey
XISOYJXDSIPIEK-BLLMUTORSA-N
Compound name
1-hydroxy-2-[(E)-[4-oxo-7-(trifluoromethyl)-1H-quinolin-3-yl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07867 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08595 163.2
[M+Na]+ 336.06789 171.4
[M-H]- 312.07139 162.7
[M+NH4]+ 331.11249 176.3
[M+K]+ 352.04183 166.7
[M+H-H2O]+ 296.07593 153.0
[M+HCOO]- 358.07687 184.0
[M+CH3COO]- 372.09252 212.7
[M+Na-2H]- 334.05334 169.8
[M]+ 313.07812 156.8
[M]- 313.07922 156.8
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

No patent data available for this compound.