CID 135446209

161696-76-0

Structural Information

Molecular Formula
C16H18N4S
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4
InChI
InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3
InChIKey
FHPIXVHJEIZKJW-UHFFFAOYSA-N
Compound name
2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

231
Patents

298.1252 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13248 169.6
[M+Na]+ 321.11442 180.8
[M+NH4]+ 316.15902 177.3
[M+K]+ 337.08836 174.5
[M-H]- 297.11792 172.0
[M+Na-2H]- 319.09987 174.1
[M]+ 298.12465 172.3
[M]- 298.12575 172.3
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