CID 135704102

Brn 5621967

Structural Information

Molecular Formula
C17H18FN3OS
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCOCC4
InChI
InChI=1S/C17H18FN3OS/c1-2-12-10-13-16(21-5-7-22-8-6-21)19-15-9-11(18)3-4-14(15)20-17(13)23-12/h3-4,9-10,20H,2,5-8H2,1H3
InChIKey
FIGPEMGECRRCGO-UHFFFAOYSA-N
Compound name
4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.11545 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12273 174.4
[M+Na]+ 354.10467 182.4
[M-H]- 330.10817 178.3
[M+NH4]+ 349.14927 186.4
[M+K]+ 370.07861 180.4
[M+H-H2O]+ 314.11271 165.5
[M+HCOO]- 376.11365 182.3
[M+CH3COO]- 390.12930 183.4
[M+Na-2H]- 352.09012 174.4
[M]+ 331.11490 170.5
[M]- 331.11600 170.5
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

No patent data available for this compound.