CID 13989

1057-13-2

Structural Information

Molecular Formula
C22H24ClFN4O
SMILES
C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C22H24ClFN4O/c23-16-6-7-20-18(14-16)22(17-4-1-2-5-19(17)24)26-15-21(29)28(20)11-3-10-27-12-8-25-9-13-27/h1-2,4-7,14,25H,3,8-13,15H2
InChIKey
HCGXHCQLJCFGAB-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

414.16226 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16954 199.9
[M+Na]+ 437.15148 206.8
[M-H]- 413.15498 202.1
[M+NH4]+ 432.19608 205.4
[M+K]+ 453.12542 201.9
[M+H-H2O]+ 397.15952 185.5
[M+HCOO]- 459.16046 204.8
[M+CH3COO]- 473.17611 205.6
[M+Na-2H]- 435.13693 199.6
[M]+ 414.16171 193.2
[M]- 414.16281 193.2
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

patents stripe