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

242
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 170.6
[M+Na]+ 321.11442 178.1
[M-H]- 297.11792 172.5
[M+NH4]+ 316.15902 183.0
[M+K]+ 337.08836 174.1
[M+H-H2O]+ 281.12246 161.6
[M+HCOO]- 343.12340 177.8
[M+CH3COO]- 357.13905 178.9
[M+Na-2H]- 319.09987 171.3
[M]+ 298.12465 164.0
[M]- 298.12575 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.