CID 15646

1755-81-3

Structural Information

Molecular Formula
C23H26ClFN4O
SMILES
CN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C23H26ClFN4O/c1-27-11-13-28(14-12-27)9-4-10-29-21-8-7-17(24)15-19(21)23(26-16-22(29)30)18-5-2-3-6-20(18)25/h2-3,5-8,15H,4,9-14,16H2,1H3
InChIKey
WTYFSDJZPCARBW-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.17792 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.18520 204.8
[M+Na]+ 451.16714 212.5
[M-H]- 427.17064 208.4
[M+NH4]+ 446.21174 210.6
[M+K]+ 467.14108 208.1
[M+H-H2O]+ 411.17518 190.0
[M+HCOO]- 473.17612 210.7
[M+CH3COO]- 487.19177 211.0
[M+Na-2H]- 449.15259 203.5
[M]+ 428.17737 200.4
[M]- 428.17847 200.4
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.