CID 3057697

4h-thieno(3,4-b)(1,5)benzodiazepine, 7-methoxy-10-(4-methyl-1-piperazinyl)-

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)OC)NC4=CSC=C42
InChI
InChI=1S/C17H20N4OS/c1-20-5-7-21(8-6-20)17-13-10-23-11-16(13)18-14-4-3-12(22-2)9-15(14)19-17/h3-4,9-11,18H,5-8H2,1-2H3
InChIKey
HWYPEYZLLZJSTR-UHFFFAOYSA-N
Compound name
7-methoxy-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

328.13577 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 178.6
[M+Na]+ 351.12499 186.4
[M-H]- 327.12849 181.8
[M+NH4]+ 346.16959 190.5
[M+K]+ 367.09893 183.7
[M+H-H2O]+ 311.13303 169.0
[M+HCOO]- 373.13397 186.8
[M+CH3COO]- 387.14962 187.0
[M+Na-2H]- 349.11044 178.4
[M]+ 328.13522 175.5
[M]- 328.13632 175.5
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