CID 3071325

2h-1,3-benzodiazepine-2-thione, 1,3,4,5-tetrahydro-7-methoxy-3-(2-methoxyethyl)-

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
COCCN1CCC2=C(C=CC(=C2)OC)NC1=S
InChI
InChI=1S/C13H18N2O2S/c1-16-8-7-15-6-5-10-9-11(17-2)3-4-12(10)14-13(15)18/h3-4,9H,5-8H2,1-2H3,(H,14,18)
InChIKey
FZYASGLABCENOT-UHFFFAOYSA-N
Compound name
7-methoxy-3-(2-methoxyethyl)-4,5-dihydro-1H-1,3-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1089 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.116176 157.7
[M+Na]+ 289.098118 163.4
[M-H]- 265.101624 159.0
[M+NH4]+ 284.142723 171.8
[M+K]+ 305.072058 163.7
[M+H-H2O]+ 249.106160 150.5
[M+HCOO]- 311.107101 169.0
[M+CH3COO]- 325.122751 195.6
[M+Na-2H]- 287.083566 159.1
[M]+ 266.10835142 156.3
[M]- 266.10944858 156.3
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.