CID 3042388

Brn 0556245

Structural Information

Molecular Formula
C15H16N4S
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3NC4=CSC=C42
InChI
InChI=1S/C15H16N4S/c1-2-4-13-12(3-1)17-14-10-20-9-11(14)15(18-13)19-7-5-16-6-8-19/h1-4,9-10,16-17H,5-8H2
InChIKey
RPOZRSGRTCYDHA-UHFFFAOYSA-N
Compound name
4-piperazin-1-yl-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

284.10956 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11684 165.5
[M+Na]+ 307.09878 172.6
[M-H]- 283.10228 167.2
[M+NH4]+ 302.14338 178.2
[M+K]+ 323.07272 168.8
[M+H-H2O]+ 267.10682 156.4
[M+HCOO]- 329.10776 173.0
[M+CH3COO]- 343.12341 173.9
[M+Na-2H]- 305.08423 167.4
[M]+ 284.10901 158.3
[M]- 284.11011 158.3
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