CID 3057699

74137-79-4

Structural Information

Molecular Formula
C17H20N4S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3N(C4=CSC=C42)C
InChI
InChI=1S/C17H20N4S/c1-19-7-9-21(10-8-19)17-13-11-22-12-16(13)20(2)15-6-4-3-5-14(15)18-17/h3-6,11-12H,7-10H2,1-2H3
InChIKey
XIFAUZMRAGNDGG-UHFFFAOYSA-N
Compound name
10-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

312.14087 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14815 175.0
[M+Na]+ 335.13009 187.3
[M+NH4]+ 330.17469 183.2
[M+K]+ 351.10403 180.4
[M-H]- 311.13359 178.3
[M+Na-2H]- 333.11554 180.1
[M]+ 312.14032 178.3
[M]- 312.14142 178.3
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