CID 295543

1,3,4,5-tetrahydro-3,7,8-trimethyl-2h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula
C12H16N2O
SMILES
CC1CNC2=C(C=C(C(=C2)C)C)NC1=O
InChI
InChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)9(3)6-13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)
InChIKey
DGWRTJIQODQNBP-UHFFFAOYSA-N
Compound name
3,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

204.12627 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 144.2
[M+Na]+ 227.11549 155.0
[M+NH4]+ 222.16009 151.1
[M+K]+ 243.08943 150.5
[M-H]- 203.11899 144.7
[M+Na-2H]- 225.10094 148.2
[M]+ 204.12572 145.8
[M]- 204.12682 145.8
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

No patent data available for this compound.