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]+ 313.148146 175.4
[M+Na]+ 335.130088 184.0
[M-H]- 311.133594 179.9
[M+NH4]+ 330.174693 188.8
[M+K]+ 351.104028 181.2
[M+H-H2O]+ 295.138130 165.6
[M+HCOO]- 357.139071 184.8
[M+CH3COO]- 371.154721 184.7
[M+Na-2H]- 333.115536 175.3
[M]+ 312.14032142 172.6
[M]- 312.14141858 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

literature stripe

Patent stripe

patents stripe