CID 135746668

Brn 1089703

Structural Information

Molecular Formula
C17H19FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCNCC4
InChI
InChI=1S/C17H19FN4S/c1-2-12-10-13-16(22-7-5-19-6-8-22)20-15-9-11(18)3-4-14(15)21-17(13)23-12/h3-4,9-10,19,21H,2,5-8H2,1H3
InChIKey
OYHCGPHRDGJFPC-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.13144 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13872 176.1
[M+Na]+ 353.12066 183.9
[M-H]- 329.12416 176.8
[M+NH4]+ 348.16526 187.5
[M+K]+ 369.09460 179.4
[M+H-H2O]+ 313.12870 166.2
[M+HCOO]- 375.12964 181.9
[M+CH3COO]- 389.14529 183.7
[M+Na-2H]- 351.10611 175.2
[M]+ 330.13089 169.4
[M]- 330.13199 169.4
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.