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]+ 267.11618 157.7
[M+Na]+ 289.09812 163.4
[M-H]- 265.10162 159.0
[M+NH4]+ 284.14272 171.8
[M+K]+ 305.07206 163.7
[M+H-H2O]+ 249.10616 150.5
[M+HCOO]- 311.10710 169.0
[M+CH3COO]- 325.12275 195.6
[M+Na-2H]- 287.08357 159.1
[M]+ 266.10835 156.3
[M]- 266.10945 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.