CID 135746671

Brn 1055889

Structural Information

Molecular Formula
C24H24ClFN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H24ClFN4S/c1-2-19-14-20-23(27-22-13-18(26)7-8-21(22)28-24(20)31-19)30-11-9-29(10-12-30)15-16-3-5-17(25)6-4-16/h3-8,13-14,28H,2,9-12,15H2,1H3
InChIKey
BMCZWWUNCAMXQJ-UHFFFAOYSA-N
Compound name
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.13943 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14671 208.3
[M+Na]+ 477.12865 217.8
[M-H]- 453.13215 212.8
[M+NH4]+ 472.17325 216.4
[M+K]+ 493.10259 211.5
[M+H-H2O]+ 437.13669 196.3
[M+HCOO]- 499.13763 210.2
[M+CH3COO]- 513.15328 214.7
[M+Na-2H]- 475.11410 204.7
[M]+ 454.13888 205.6
[M]- 454.13998 205.6
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.