CID 135704105

Brn 5624736

Structural Information

Molecular Formula
C18H21ClN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)Cl)C(=N2)N4CCN(CC4)C
InChI
InChI=1S/C18H21ClN4S/c1-3-13-11-16-18(24-13)21-15-5-4-12(19)10-14(15)17(20-16)23-8-6-22(2)7-9-23/h4-5,10-11,21H,3,6-9H2,1-2H3
InChIKey
NMOBWHHFBULJKX-UHFFFAOYSA-N
Compound name
7-chloro-2-ethyl-5-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.11755 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12483 185.2
[M+Na]+ 383.10677 194.9
[M-H]- 359.11027 188.2
[M+NH4]+ 378.15137 197.3
[M+K]+ 399.08071 190.5
[M+H-H2O]+ 343.11481 175.3
[M+HCOO]- 405.11575 188.6
[M+CH3COO]- 419.13140 193.5
[M+Na-2H]- 381.09222 183.5
[M]+ 360.11700 183.2
[M]- 360.11810 183.2
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

No patent data available for this compound.