CID 44193

62903-61-1

Structural Information

Molecular Formula
C16H12ClFN2O2
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OC3=CC=CC=C3F
InChI
InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-10(17)8-11(13)16(19-9-15(20)21)22-14-5-3-2-4-12(14)18/h2-8H,9H2,1H3
InChIKey
DANMUNCMVTVARN-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenoxy)-1-methyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.05713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06441 166.4
[M+Na]+ 341.04635 177.7
[M-H]- 317.04985 171.7
[M+NH4]+ 336.09095 180.1
[M+K]+ 357.02029 176.3
[M+H-H2O]+ 301.05439 157.2
[M+HCOO]- 363.05533 180.7
[M+CH3COO]- 377.07098 177.9
[M+Na-2H]- 339.03180 170.8
[M]+ 318.05658 166.6
[M]- 318.05768 166.6
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.