CID 2883826

4-(nonafluorobutyl)-1,3-dihydro-2h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C13H7F9N2O
SMILES
C1C(=NC2=CC=CC=C2NC1=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-5-9(25)24-7-4-2-1-3-6(7)23-8/h1-4H,5H2,(H,24,25)
InChIKey
VSNLGZJCMQXKOZ-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

378.04147 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04875 159.8
[M+Na]+ 401.03069 168.4
[M-H]- 377.03419 151.8
[M+NH4]+ 396.07529 168.8
[M+K]+ 417.00463 167.4
[M+H-H2O]+ 361.03873 147.3
[M+HCOO]- 423.03967 162.6
[M+CH3COO]- 437.05532 213.9
[M+Na-2H]- 399.01614 165.6
[M]+ 378.04092 144.0
[M]- 378.04202 144.0
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.