CID 512549

Chembl319171

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2NCCNC3=O
InChI
InChI=1S/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKey
YLQOELRYUQBERL-UHFFFAOYSA-N
Compound name
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

2
References

3
Patents

248.06195 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 153.2
[M+Na]+ 271.05117 161.8
[M-H]- 247.05467 155.4
[M+NH4]+ 266.09577 170.3
[M+K]+ 287.02511 160.3
[M+H-H2O]+ 231.05921 147.7
[M+HCOO]- 293.06015 165.6
[M+CH3COO]- 307.07580 164.2
[M+Na-2H]- 269.03662 156.0
[M]+ 248.06140 151.3
[M]- 248.06250 151.3
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.