CID 135746670

Brn 1033586

Structural Information

Molecular Formula
C17H19ClN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)Cl)N=C2N4CCNCC4
InChI
InChI=1S/C17H19ClN4S/c1-2-12-10-13-16(22-7-5-19-6-8-22)20-15-9-11(18)3-4-14(15)21-17(13)23-12/h3-4,9-10,19,21H,2,5-8H2,1H3
InChIKey
RESZQIPUAOYLIQ-UHFFFAOYSA-N
Compound name
7-chloro-2-ethyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1019 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10918 180.1
[M+Na]+ 369.09112 189.0
[M-H]- 345.09462 181.7
[M+NH4]+ 364.13572 191.8
[M+K]+ 385.06506 184.1
[M+H-H2O]+ 329.09916 170.5
[M+HCOO]- 391.10010 182.5
[M+CH3COO]- 405.11575 187.9
[M+Na-2H]- 367.07657 179.3
[M]+ 346.10135 175.8
[M]- 346.10245 175.8
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

No patent data available for this compound.