CID 135704089

Brn 5639185

Structural Information

Molecular Formula
C22H29FN4S
SMILES
CCCCCCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C
InChI
InChI=1S/C22H29FN4S/c1-3-4-5-6-7-17-15-18-21(27-12-10-26(2)11-13-27)24-20-14-16(23)8-9-19(20)25-22(18)28-17/h8-9,14-15,25H,3-7,10-13H2,1-2H3
InChIKey
YATFDXOUUIDXSL-UHFFFAOYSA-N
Compound name
7-fluoro-2-hexyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.2097 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.21698 197.1
[M+Na]+ 423.19892 203.9
[M-H]- 399.20242 198.5
[M+NH4]+ 418.24352 206.6
[M+K]+ 439.17286 199.1
[M+H-H2O]+ 383.20696 186.1
[M+HCOO]- 445.20790 202.6
[M+CH3COO]- 459.22355 203.5
[M+Na-2H]- 421.18437 193.5
[M]+ 400.20915 193.7
[M]- 400.21025 193.7
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.