CID 135704083

Brn 5622986

Structural Information

Molecular Formula
C17H19FN4OS
SMILES
CC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CC[N+](CC4)(C)[O-]
InChI
InChI=1S/C17H19FN4OS/c1-11-9-13-16(21-5-7-22(2,23)8-6-21)19-15-10-12(18)3-4-14(15)20-17(13)24-11/h3-4,9-10,20H,5-8H2,1-2H3
InChIKey
QHUGBRVNRRWUKV-UHFFFAOYSA-N
Compound name
7-fluoro-2-methyl-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

346.12637 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13365 178.5
[M+Na]+ 369.11559 186.4
[M-H]- 345.11909 179.6
[M+NH4]+ 364.16019 190.7
[M+K]+ 385.08953 177.9
[M+H-H2O]+ 329.12363 172.2
[M+HCOO]- 391.12457 184.5
[M+CH3COO]- 405.14022 199.7
[M+Na-2H]- 367.10104 180.4
[M]+ 346.12582 170.4
[M]- 346.12692 170.4
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.