CID 6816176

4-hydroxy-3-(hydroxyimino)-4-(nonafluorobutyl)-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C13H8F9N3O3
SMILES
C1=CC=C2C(=C1)NC(=O)C(=NO)C(N2)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C13H8F9N3O3/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(27)7(25-28)8(26)23-5-3-1-2-4-6(5)24-9/h1-4,24,27-28H,(H,23,26)
InChIKey
VDTOPNQPAFVQGL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-hydroxyimino-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,5-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.0422 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04948 170.8
[M+Na]+ 448.03142 178.6
[M-H]- 424.03492 160.6
[M+NH4]+ 443.07602 178.4
[M+K]+ 464.00536 178.0
[M+H-H2O]+ 408.03946 159.0
[M+HCOO]- 470.04040 171.1
[M+CH3COO]- 484.05605 217.9
[M+Na-2H]- 446.01687 177.0
[M]+ 425.04165 152.4
[M]- 425.04275 152.4
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.