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]+ 281.131816 162.4
[M+Na]+ 303.113758 167.2
[M-H]- 279.117264 162.1
[M+NH4]+ 298.158363 175.2
[M+K]+ 319.087698 166.6
[M+H-H2O]+ 263.121800 155.2
[M+HCOO]- 325.122741 171.9
[M+CH3COO]- 339.138391 196.1
[M+Na-2H]- 301.099206 162.9
[M]+ 280.12399142 159.6
[M]- 280.12508858 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.