CID 45273683

(3r)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5h-[1]benzothieno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2NC[C@H](NC3=O)CN
InChI
InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
InChIKey
TXYKBKYDFZQOCB-SSDOTTSWSA-N
Compound name
(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

277.0885 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 161.5
[M+Na]+ 300.07772 169.6
[M-H]- 276.08122 163.3
[M+NH4]+ 295.12232 177.1
[M+K]+ 316.05166 168.0
[M+H-H2O]+ 260.08576 155.4
[M+HCOO]- 322.08670 173.8
[M+CH3COO]- 336.10235 171.6
[M+Na-2H]- 298.06317 163.1
[M]+ 277.08795 158.7
[M]- 277.08905 158.7
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