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 184.3
[M+Na]+ 379.11992 190.7
[M-H]- 355.12342 187.3
[M+NH4]+ 374.16452 194.8
[M+K]+ 395.09386 188.6
[M+H-H2O]+ 339.12796 174.7
[M+HCOO]- 401.12890 191.7
[M+CH3COO]- 415.14455 191.9
[M+Na-2H]- 377.10537 183.8
[M]+ 356.13015 181.1
[M]- 356.13125 181.1
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