CID 20160

4191-05-3

Structural Information

Molecular Formula
C19H21ClFN3O
SMILES
CNCCCN1C(=O)CNC(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C19H21ClFN3O/c1-22-9-4-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-2-3-6-16(14)21/h2-3,5-8,11,19,22-23H,4,9-10,12H2,1H3
InChIKey
LEJWDAKFODNWKP-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1357 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14298 183.3
[M+Na]+ 384.12492 191.2
[M-H]- 360.12842 186.3
[M+NH4]+ 379.16952 194.2
[M+K]+ 400.09886 188.0
[M+H-H2O]+ 344.13296 173.3
[M+HCOO]- 406.13390 194.6
[M+CH3COO]- 420.14955 191.8
[M+Na-2H]- 382.11037 185.1
[M]+ 361.13515 179.5
[M]- 361.13625 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.