CID 11435434

4-acetyl-2,3,4,5-tetrahydro-1h-1,4-benzodiazepine

Structural Information

Molecular Formula
C11H14N2O
SMILES
CC(=O)N1CCNC2=CC=CC=C2C1
InChI
InChI=1S/C11H14N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-5,12H,6-8H2,1H3
InChIKey
MXBURCRAYKPWBR-UHFFFAOYSA-N
Compound name
1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

190.11061 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.117886 138.5
[M+Na]+ 213.099828 143.9
[M-H]- 189.103334 139.8
[M+NH4]+ 208.144433 154.7
[M+K]+ 229.073768 144.7
[M+H-H2O]+ 173.107870 131.6
[M+HCOO]- 235.108811 154.4
[M+CH3COO]- 249.124461 149.5
[M+Na-2H]- 211.085276 144.4
[M]+ 190.11006142 131.9
[M]- 190.11115858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe