CID 3042389

Brn 0572402

Structural Information

Molecular Formula
C16H17ClN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CSC=C42
InChI
InChI=1S/C16H17ClN4S/c1-20-4-6-21(7-5-20)16-12-9-22-10-15(12)18-13-3-2-11(17)8-14(13)19-16/h2-3,8-10,18H,4-7H2,1H3
InChIKey
KOCCKIVKQCCVIN-UHFFFAOYSA-N
Compound name
7-chloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

332.08624 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09352 175.1
[M+Na]+ 355.07546 187.9
[M+NH4]+ 350.12006 183.3
[M+K]+ 371.04940 180.6
[M-H]- 331.07896 178.0
[M+Na-2H]- 353.06091 180.0
[M]+ 332.08569 178.5
[M]- 332.08679 178.5
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