CID 3071324

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

Structural Information

Molecular Formula
C11H14N2OS
SMILES
C1CN(C(=S)NC2=CC=CC=C21)CCO
InChI
InChI=1S/C11H14N2OS/c14-8-7-13-6-5-9-3-1-2-4-10(9)12-11(13)15/h1-4,14H,5-8H2,(H,12,15)
InChIKey
KIWUUYUFWDAYBW-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-4,5-dihydro-1H-1,3-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.08269 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08997 146.7
[M+Na]+ 245.07191 156.4
[M+NH4]+ 240.11651 153.9
[M+K]+ 261.04585 149.8
[M-H]- 221.07541 147.3
[M+Na-2H]- 243.05736 150.6
[M]+ 222.08214 148.5
[M]- 222.08324 148.5
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.