CID 3045918

Brn 1044076

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3NC4=CSC=C42
InChI
InChI=1S/C18H20N4O2S/c1-2-24-18(23)22-9-7-21(8-10-22)17-13-11-25-12-16(13)19-14-5-3-4-6-15(14)20-17/h3-6,11-12,19H,2,7-10H2,1H3
InChIKey
PMYLEJBGCILPKK-UHFFFAOYSA-N
Compound name
ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

356.1307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 183.4
[M+Na]+ 379.11992 193.5
[M+NH4]+ 374.16452 189.7
[M+K]+ 395.09386 188.2
[M-H]- 355.12342 184.9
[M+Na-2H]- 377.10537 186.9
[M]+ 356.13015 185.6
[M]- 356.13125 185.6
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

patents stripe