CID 3047255

Brn 1038834

Structural Information

Molecular Formula
C17H17F3N4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=C(C=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)21-14-8-11(17(18,19)20)2-3-13(14)22-16/h2-3,8-10,21H,4-7H2,1H3
InChIKey
VDXRGSIYNPUVQC-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 180.1
[M+Na]+ 389.10182 188.7
[M-H]- 365.10532 179.9
[M+NH4]+ 384.14642 190.8
[M+K]+ 405.07576 184.8
[M+H-H2O]+ 349.10986 168.7
[M+HCOO]- 411.11080 183.9
[M+CH3COO]- 425.12645 187.5
[M+Na-2H]- 387.08727 179.6
[M]+ 366.11205 172.7
[M]- 366.11315 172.7
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

patents stripe