CID 135574047

Brn 1032869

Structural Information

Molecular Formula
C16H17ClN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2SC=C4
InChI
InChI=1S/C16H17ClN4S/c1-20-5-7-21(8-6-20)16-15-13(4-9-22-15)18-12-3-2-11(17)10-14(12)19-16/h2-4,9-10,18H,5-8H2,1H3
InChIKey
BHHLPCHKPFDKJQ-UHFFFAOYSA-N
Compound name
7-chloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

332.08624 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09352 176.2
[M+Na]+ 355.07546 186.0
[M-H]- 331.07896 179.2
[M+NH4]+ 350.12006 189.1
[M+K]+ 371.04940 181.9
[M+H-H2O]+ 315.08350 166.4
[M+HCOO]- 377.08444 180.3
[M+CH3COO]- 391.10009 185.0
[M+Na-2H]- 353.06091 176.1
[M]+ 332.08569 173.2
[M]- 332.08679 173.2
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