CID 3071326

2h-1,3-benzodiazepine-2-thione, 1,3,4,5-tetrahydro-3-(2-hydroxyethyl)-7-propoxy-

Structural Information

Molecular Formula
C14H20N2O2S
SMILES
CCCOC1=CC2=C(C=C1)NC(=S)N(CC2)CCO
InChI
InChI=1S/C14H20N2O2S/c1-2-9-18-12-3-4-13-11(10-12)5-6-16(7-8-17)14(19)15-13/h3-4,10,17H,2,5-9H2,1H3,(H,15,19)
InChIKey
JFROBPZOQRTCRW-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-7-propoxy-4,5-dihydro-1H-1,3-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.12454 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13182 162.4
[M+Na]+ 303.11376 167.2
[M-H]- 279.11726 162.1
[M+NH4]+ 298.15836 175.2
[M+K]+ 319.08770 166.6
[M+H-H2O]+ 263.12180 155.2
[M+HCOO]- 325.12274 171.9
[M+CH3COO]- 339.13839 196.1
[M+Na-2H]- 301.09921 162.9
[M]+ 280.12399 159.6
[M]- 280.12509 159.6
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.