CID 135746673

Brn 1044595

Structural Information

Molecular Formula
C20H25FN4OS
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)CCCO
InChI
InChI=1S/C20H25FN4OS/c1-2-15-13-16-19(25-9-7-24(8-10-25)6-3-11-26)22-18-12-14(21)4-5-17(18)23-20(16)27-15/h4-5,12-13,23,26H,2-3,6-11H2,1H3
InChIKey
GDKWMLFILUCMEI-UHFFFAOYSA-N
Compound name
3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1733 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18058 192.0
[M+Na]+ 411.16252 198.9
[M-H]- 387.16602 192.6
[M+NH4]+ 406.20712 201.3
[M+K]+ 427.13646 194.7
[M+H-H2O]+ 371.17056 181.6
[M+HCOO]- 433.17150 196.9
[M+CH3COO]- 447.18715 198.5
[M+Na-2H]- 409.14797 189.3
[M]+ 388.17275 187.8
[M]- 388.17385 187.8
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.