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

3
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 175.4
[M+Na]+ 335.13009 184.0
[M-H]- 311.13359 179.9
[M+NH4]+ 330.17469 188.8
[M+K]+ 351.10403 181.2
[M+H-H2O]+ 295.13813 165.6
[M+HCOO]- 357.13907 184.8
[M+CH3COO]- 371.15472 184.7
[M+Na-2H]- 333.11554 175.3
[M]+ 312.14032 172.6
[M]- 312.14142 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.