CID 135574046

Brn 1040447

Structural Information

Molecular Formula
C17H19FN4OS
SMILES
C1CN(CCN1CCO)C2=NC3=C(C=CC(=C3)F)NC4=C2SC=C4
InChI
InChI=1S/C17H19FN4OS/c18-12-1-2-13-15(11-12)20-17(16-14(19-13)3-10-24-16)22-6-4-21(5-7-22)8-9-23/h1-3,10-11,19,23H,4-9H2
InChIKey
HEZCSHARXDGPOV-UHFFFAOYSA-N
Compound name
2-[4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

346.12637 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13365 179.0
[M+Na]+ 369.11559 186.5
[M-H]- 345.11909 179.7
[M+NH4]+ 364.16019 189.6
[M+K]+ 385.08953 182.8
[M+H-H2O]+ 329.12363 168.9
[M+HCOO]- 391.12457 184.9
[M+CH3COO]- 405.14022 186.4
[M+Na-2H]- 367.10104 178.3
[M]+ 346.12582 173.5
[M]- 346.12692 173.5
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