CID 4419925

4-(heptafluoropropyl)-7,8-dimethyl-1,3-dihydro-2h-1,5-benzodiazepin-2-one

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
1
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]+ 357.08324 175.7
[M+Na]+ 379.06518 178.4
[M+NH4]+ 374.10978 175.9
[M+K]+ 395.03912 176.6
[M-H]- 355.06868 168.3
[M+Na-2H]- 377.05063 174.9
[M]+ 356.07541 173.6
[M]- 356.07651 173.6
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.