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]+ 205.133546 144.0
[M+Na]+ 227.115488 151.3
[M-H]- 203.118994 144.9
[M+NH4]+ 222.160093 159.8
[M+K]+ 243.089428 151.0
[M+H-H2O]+ 187.123530 137.6
[M+HCOO]- 249.124471 159.0
[M+CH3COO]- 263.140121 154.9
[M+Na-2H]- 225.100936 147.9
[M]+ 204.12572142 137.7
[M]- 204.12681858 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.