CID 4419925

505063-74-1

Structural Information

Molecular Formula
C14H11F7N2O
SMILES
CC1=CC2=C(C=C1C)N=C(CC(=O)N2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H11F7N2O/c1-6-3-8-9(4-7(6)2)23-11(24)5-10(22-8)12(15,16)13(17,18)14(19,20)21/h3-4H,5H2,1-2H3,(H,23,24)
InChIKey
STKRDLVYJCQWDA-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,3-heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

356.07596 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.083236 161.3
[M+Na]+ 379.065178 170.8
[M-H]- 355.068684 155.8
[M+NH4]+ 374.109783 172.0
[M+K]+ 395.039118 169.9
[M+H-H2O]+ 339.073220 150.2
[M+HCOO]- 401.074161 167.2
[M+CH3COO]- 415.089811 212.9
[M+Na-2H]- 377.050626 165.3
[M]+ 356.07541142 149.5
[M]- 356.07650858 149.5
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.