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 144.0
[M+Na]+ 227.11549 151.3
[M-H]- 203.11899 144.9
[M+NH4]+ 222.16009 159.8
[M+K]+ 243.08943 151.0
[M+H-H2O]+ 187.12353 137.6
[M+HCOO]- 249.12447 159.0
[M+CH3COO]- 263.14012 154.9
[M+Na-2H]- 225.10094 147.9
[M]+ 204.12572 137.7
[M]- 204.12682 137.7
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.