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 146.8
[M+Na]+ 245.07191 152.3
[M-H]- 221.07541 146.8
[M+NH4]+ 240.11651 161.7
[M+K]+ 261.04585 151.6
[M+H-H2O]+ 205.07995 140.3
[M+HCOO]- 267.08089 157.1
[M+CH3COO]- 281.09654 156.6
[M+Na-2H]- 243.05736 149.3
[M]+ 222.08214 141.4
[M]- 222.08324 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