CID 135704085

74162-38-2

Structural Information

Molecular Formula
C18H21FN4OS
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CC[N+](CC4)(C)[O-]
InChI
InChI=1S/C18H21FN4OS/c1-3-13-11-14-17(22-6-8-23(2,24)9-7-22)20-16-10-12(19)4-5-15(16)21-18(14)25-13/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKey
CLKSKUPMCRUICP-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.142 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14928 182.6
[M+Na]+ 383.13122 190.1
[M-H]- 359.13472 183.6
[M+NH4]+ 378.17582 194.3
[M+K]+ 399.10516 181.4
[M+H-H2O]+ 343.13926 176.2
[M+HCOO]- 405.14020 188.3
[M+CH3COO]- 419.15585 202.5
[M+Na-2H]- 381.11667 184.1
[M]+ 360.14145 174.8
[M]- 360.14255 174.8
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.