CID 135570628

Brn 1091026

Structural Information

Molecular Formula
C18H21FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C
InChI
InChI=1S/C18H21FN4S/c1-3-13-11-14-17(23-8-6-22(2)7-9-23)20-16-10-12(19)4-5-15(16)21-18(14)24-13/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKey
PYKAQPRNSUKHBV-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

344.1471 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15438 181.1
[M+Na]+ 367.13632 189.6
[M-H]- 343.13982 183.3
[M+NH4]+ 362.18092 192.8
[M+K]+ 383.11026 185.7
[M+H-H2O]+ 327.14436 170.8
[M+HCOO]- 389.14530 187.9
[M+CH3COO]- 403.16095 189.2
[M+Na-2H]- 365.12177 179.3
[M]+ 344.14655 176.6
[M]- 344.14765 176.6
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

patents stripe