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
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]+ 357.08324 161.3
[M+Na]+ 379.06518 170.8
[M-H]- 355.06868 155.8
[M+NH4]+ 374.10978 172.0
[M+K]+ 395.03912 169.9
[M+H-H2O]+ 339.07322 150.2
[M+HCOO]- 401.07416 167.2
[M+CH3COO]- 415.08981 212.9
[M+Na-2H]- 377.05063 165.3
[M]+ 356.07541 149.5
[M]- 356.07651 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.