CID 512561

Chembl100818

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
C[C@H]1CNC2=C(C(=O)N1)SC3=C2C=C(C=C3)OC
InChI
InChI=1S/C13H14N2O2S/c1-7-6-14-11-9-5-8(17-2)3-4-10(9)18-12(11)13(16)15-7/h3-5,7,14H,6H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKey
QAQKNZRNOQBKRE-ZETCQYMHSA-N
Compound name
(3S)-9-methoxy-3-methyl-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

3
References

2
Patents

262.0776 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 157.7
[M+Na]+ 285.06682 166.6
[M-H]- 261.07032 160.1
[M+NH4]+ 280.11142 174.5
[M+K]+ 301.04076 165.1
[M+H-H2O]+ 245.07486 152.2
[M+HCOO]- 307.07580 169.7
[M+CH3COO]- 321.09145 168.6
[M+Na-2H]- 283.05227 159.3
[M]+ 262.07705 156.4
[M]- 262.07815 156.4
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.