CID 3045910

Brn 1091167

Structural Information

Molecular Formula
C17H17F3N4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)NC4=CSC=C42
InChI
InChI=1S/C17H17F3N4S/c1-23-4-6-24(7-5-23)16-12-9-25-10-15(12)21-13-3-2-11(17(18,19)20)8-14(13)22-16/h2-3,8-10,21H,4-7H2,1H3
InChIKey
JGHGOSLABOGNBO-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

366.1126 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11988 176.0
[M+Na]+ 389.10182 183.7
[M+NH4]+ 384.14642 180.8
[M+K]+ 405.07576 179.3
[M-H]- 365.10532 173.8
[M+Na-2H]- 387.08727 178.5
[M]+ 366.11205 176.6
[M]- 366.11315 176.6
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