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

literature stripe

Patent stripe

patents stripe