CID 30401

20971-53-3

Structural Information

Molecular Formula
C17H14ClFN2O2
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCO
InChI
InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2
InChIKey
FOCBRQQHNOKOJQ-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

32
Patents

332.07278 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08006 170.5
[M+Na]+ 355.06200 183.9
[M+NH4]+ 350.10660 177.0
[M+K]+ 371.03594 177.4
[M-H]- 331.06550 172.3
[M+Na-2H]- 353.04745 177.1
[M]+ 332.07223 173.2
[M]- 332.07333 173.2
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

patents stripe