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]+ 223.089966 146.8
[M+Na]+ 245.071908 152.3
[M-H]- 221.075414 146.8
[M+NH4]+ 240.116513 161.7
[M+K]+ 261.045848 151.6
[M+H-H2O]+ 205.079950 140.3
[M+HCOO]- 267.080891 157.1
[M+CH3COO]- 281.096541 156.6
[M+Na-2H]- 243.057356 149.3
[M]+ 222.08214142 141.4
[M]- 222.08323858 141.4
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

patents stripe