CID 135704099

2-ethyl-7-fluoro-4-(4-(phenylmethyl)-1-piperazinyl)-10h-thieno(2,3-b)(1,5)benzodiazepine 2hcl

Structural Information

Molecular Formula
C24H25FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C24H25FN4S/c1-2-19-15-20-23(26-22-14-18(25)8-9-21(22)27-24(20)30-19)29-12-10-28(11-13-29)16-17-6-4-3-5-7-17/h3-9,14-15,27H,2,10-13,16H2,1H3
InChIKey
VPZREUSDXQNKDA-UHFFFAOYSA-N
Compound name
4-(4-benzylpiperazin-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

420.1784 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18568 203.0
[M+Na]+ 443.16762 210.6
[M-H]- 419.17112 207.6
[M+NH4]+ 438.21222 211.2
[M+K]+ 459.14156 204.8
[M+H-H2O]+ 403.17566 191.5
[M+HCOO]- 465.17660 209.2
[M+CH3COO]- 479.19225 209.4
[M+Na-2H]- 441.15307 200.4
[M]+ 420.17785 197.9
[M]- 420.17895 197.9
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.